[ { "sample": { "material": { "chemicalFormula": "K2O", "condition": { "scalar": "Antifluorite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Li2O", "condition": { "scalar": "Antifluorite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "8.0", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "8.2", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O", "condition": { "scalar": "Antifluorite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Rb2O", "condition": { "scalar": "Antifluorite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O3", "condition": { "scalar": "Corundum", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "8.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "9.1", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "5.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O3", "condition": { "scalar": "Corundum", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O3", "condition": { "scalar": "Corundum", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Rh2O3", "condition": { "scalar": "Corundum", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "2.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Sc2O3", "condition": { "scalar": "Corundum", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "7.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Y2O3", "condition": { "scalar": "Corundum", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "6.1", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "BaO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "CaO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "7.0", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "7", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "CdO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "CoO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "FeO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "MgO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "7.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "7.9", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "NiO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "SrO", "condition": { "scalar": "Rock salt", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "GeO2", "condition": { "scalar": "Rutile", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "HfO2", "condition": { "scalar": "Rutile", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "6.2", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "7.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "7.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "SiO2", "condition": { "scalar": "Rutile", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "8.9", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "8.3", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "5.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "SnO2", "condition": { "scalar": "Rutile", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "TiO2", "condition": { "scalar": "Rutile", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.0", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "ZrO2", "condition": { "scalar": "Rutile", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.3", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "BaSnO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.0", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "BaTiO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "5.0", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "BaZrO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.0", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "5.0", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "CaTiO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "HgTiO3*", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "KNbO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "ScAlO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "8.7", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "5.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "SrHfO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "6.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "SrSnO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "SrTiO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "SrZrO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "6.1", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "YAlO3", "condition": { "scalar": "Perovskite", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "8.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "8.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2CdO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "5.3", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2MgO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "7.8", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "8.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2ZnO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "7.1", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "6.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2CdO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2MgO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2ZnO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "In2CdO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "In2MgO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "In2ZnO4", "condition": { "scalar": "Spinel", "name": "Crystal structure" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "dataType": "Experimental", "property": { "units": "eV", "scalar": "- ", "name": "Band gap energy (E$_g^{expt}$)" } }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{GW}$)" }, "method": "GW" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 1" }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "AgMnVO4", "id": { "name": "ICSD #", "value": "246202" }, "condition": { "scalar": "Antiferromagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "AlYO3", "id": { "name": "ICSD #", "value": "83028" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2CaO4", "id": { "name": "ICSD #", "value": "172780" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "BaMn2O3", "id": { "name": "ICSD #", "value": "10038" }, "condition": { "scalar": "Antiferromagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "BaY2O4", "id": { "name": "ICSD #", "value": "78483" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3NiO4", "id": { "name": "ICSD #", "value": "30662" }, "condition": { "scalar": "Ferromagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "CdK2O2", "id": { "name": "ICSD #", "value": "25004" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "CoK3O2*", "id": { "name": "ICSD #", "value": "73212" }, "condition": { "scalar": "Antiferromagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "CuScO2", "id": { "name": "ICSD #", "value": "65547" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2SrO4", "id": { "name": "ICSD #", "value": "91221" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "GeHg2O4", "id": { "name": "ICSD #", "value": "26340" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2NaScO6", "id": { "name": "ICSD #", "value": "22503" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Ti2O5", "id": { "name": "ICSD #", "value": "36097" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "MnSi2O5", "id": { "name": "ICSD #", "value": "85554" }, "condition": { "scalar": "Antiferromagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "NaNbO2", "id": { "name": "ICSD #", "value": "300244" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni2SiO4", "id": { "name": "ICSD #", "value": "40993" }, "condition": { "scalar": "Ferromagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "RbYO2", "id": { "name": "ICSD #", "value": "49651" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "6.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "VO", "id": { "name": "ICSD #", "value": "647627" }, "condition": { "scalar": "Ferromagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Eq 2" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Sn1", "id": { "name": "ICSD #", "value": "157454" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Rb4Sn1", "id": { "name": "ICSD #", "value": "280293" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O3", "id": { "name": "ICSD #", "value": "162251" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O4Sn1", "id": { "name": "ICSD #", "value": "202818" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O4Sn1", "id": { "name": "ICSD #", "value": "158" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Sn1", "id": { "name": "ICSD #", "value": "181280" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1Na5O4", "id": { "name": "ICSD #", "value": "69630" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na3O4Rb1Sn1", "id": { "name": "ICSD #", "value": "40217" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1K5O4", "id": { "name": "ICSD #", "value": "74911" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In4K14O13", "id": { "name": "ICSD #", "value": "67961" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Sn1", "id": { "name": "ICSD #", "value": "56677" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sn3", "id": { "name": "ICSD #", "value": "174299" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O4Rb4", "id": { "name": "ICSD #", "value": "412136" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O3", "id": { "name": "ICSD #", "value": "181834" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O3Sn1", "id": { "name": "ICSD #", "value": "49624" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Sn1", "id": { "name": "ICSD #", "value": "62199" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O3", "id": { "name": "ICSD #", "value": "24325" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Sn1", "id": { "name": "ICSD #", "value": "181091" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Sn1", "id": { "name": "ICSD #", "value": "27049" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O3Sn1", "id": { "name": "ICSD #", "value": "24131" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O3Sn1", "id": { "name": "ICSD #", "value": "79101" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Sn1", "id": { "name": "ICSD #", "value": "56676" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2K1Na9O8", "id": { "name": "ICSD #", "value": "62065" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Sn1", "id": { "name": "ICSD #", "value": "56674" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In4O7Rb2", "id": { "name": "ICSD #", "value": "6321" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1Na5O4", "id": { "name": "ICSD #", "value": "4117" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1K4O4", "id": { "name": "ICSD #", "value": "37271" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O3", "id": { "name": "ICSD #", "value": "33649" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O3", "id": { "name": "ICSD #", "value": "14388" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O3", "id": { "name": "ICSD #", "value": "50846" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1K4O4", "id": { "name": "ICSD #", "value": "412135" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1K1Na4O4", "id": { "name": "ICSD #", "value": "48118" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na4O4", "id": { "name": "ICSD #", "value": "61496" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O2", "id": { "name": "ICSD #", "value": "281601" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2In2O7", "id": { "name": "ICSD #", "value": "74896" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2In2O7", "id": { "name": "ICSD #", "value": "20053" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Rb2Sn1", "id": { "name": "ICSD #", "value": "24805" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1Na3O4Rb2", "id": { "name": "ICSD #", "value": "33868" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2Na8O7", "id": { "name": "ICSD #", "value": "104" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sn1Sr1", "id": { "name": "ICSD #", "value": "27047" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1K2Na3O4", "id": { "name": "ICSD #", "value": "64671" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2O7Rb6", "id": { "name": "ICSD #", "value": "73551" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O6Rb6", "id": { "name": "ICSD #", "value": "2270" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O3Sn2", "id": { "name": "ICSD #", "value": "15511" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O3Sn2", "id": { "name": "ICSD #", "value": "2216" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sn1Sr1", "id": { "name": "ICSD #", "value": "181089" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1K1O2", "id": { "name": "ICSD #", "value": "380401" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1Na1O2", "id": { "name": "ICSD #", "value": "34600" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1Na5O4", "id": { "name": "ICSD #", "value": "62072" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2K6O6", "id": { "name": "ICSD #", "value": "2269" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Rb2Sn2", "id": { "name": "ICSD #", "value": "24816" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2K2Na4O7", "id": { "name": "ICSD #", "value": "62650" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O2", "id": { "name": "ICSD #", "value": "94240" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1In2O4", "id": { "name": "ICSD #", "value": "202986" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3In2O6", "id": { "name": "ICSD #", "value": "39267" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Sn1", "id": { "name": "ICSD #", "value": "29149" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.0", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3O9Rb6", "id": { "name": "ICSD #", "value": "412138" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.0", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170503" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3O9Rb2Sn1", "id": { "name": "ICSD #", "value": "19035" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Sn1", "id": { "name": "ICSD #", "value": "20624" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba4In6O13", "id": { "name": "ICSD #", "value": "72887" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2K6O7", "id": { "name": "ICSD #", "value": "73550" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2K2Na4O6", "id": { "name": "ICSD #", "value": "62136" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O2", "id": { "name": "ICSD #", "value": "158598" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1K3Na2O4", "id": { "name": "ICSD #", "value": "63489" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2In2O5", "id": { "name": "ICSD #", "value": "73937" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sn1Sr1", "id": { "name": "ICSD #", "value": "153532" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O2", "id": { "name": "ICSD #", "value": "158590" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2In1K1O6", "id": { "name": "ICSD #", "value": "65337" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Sn1", "id": { "name": "ICSD #", "value": "41954" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sn1Sr1", "id": { "name": "ICSD #", "value": "153531" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sn1Sr1", "id": { "name": "ICSD #", "value": "59161" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O3Sn2", "id": { "name": "ICSD #", "value": "40463" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1In1O3", "id": { "name": "ICSD #", "value": "30339" }, "condition": { "scalar": "Nonmagnetic ", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "GeKNaO3", "id": { "name": "ICSD #", "value": "30910" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Osn", "id": { "name": "ICSD #", "value": "60619" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "GeNa2O3", "id": { "name": "ICSD #", "value": "23781" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K6MgO4", "id": { "name": "ICSD #", "value": "2340" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O4Sr", "id": { "name": "ICSD #", "value": "16241" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "GeO2", "id": { "name": "ICSD #", "value": "23783" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "CaO3Sn", "id": { "name": "ICSD #", "value": "151593" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "BaGe2O5", "id": { "name": "ICSD #", "value": "60061" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O3", "id": { "name": "ICSD #", "value": "162252" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "BaGe3K4O9", "id": { "name": "ICSD #", "value": "100203" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "GeO2", "id": { "name": "ICSD #", "value": "66593" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge4O9Rb2", "id": { "name": "ICSD #", "value": "91" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O5Sr2", "id": { "name": "ICSD #", "value": "22029" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sn2Sr3", "id": { "name": "ICSD #", "value": "90847" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge4Na2O9", "id": { "name": "ICSD #", "value": "51106" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O8Si1Sn6", "id": { "name": "ICSD #", "value": "156236" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge4K2O9", "id": { "name": "ICSD #", "value": "31969" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O4Sn1", "id": { "name": "ICSD #", "value": "27115" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge1O3", "id": { "name": "ICSD #", "value": "31338" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge8K2O17", "id": { "name": "ICSD #", "value": "69428" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge6Na4O15Sr1", "id": { "name": "ICSD #", "value": "6323" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O2", "id": { "name": "ICSD #", "value": "59634" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge9Na4O20", "id": { "name": "ICSD #", "value": "24087" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge9K4O20", "id": { "name": "ICSD #", "value": "98215" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1Na1O2", "id": { "name": "ICSD #", "value": "36652" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ge2O5", "id": { "name": "ICSD #", "value": "60060" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ge3O9Sn1", "id": { "name": "ICSD #", "value": "10384" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2Ge3O10Rb2", "id": { "name": "ICSD #", "value": "30987" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O4Si1", "id": { "name": "ICSD #", "value": "66073" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Sn1", "id": { "name": "ICSD #", "value": "29204" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sn1Sr2", "id": { "name": "ICSD #", "value": "150383" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sn1Sr2", "id": { "name": "ICSD #", "value": "150386" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sn1Sr2", "id": { "name": "ICSD #", "value": "81851" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2Mg1O4", "id": { "name": "ICSD #", "value": "157770" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O4Rb2Si1", "id": { "name": "ICSD #", "value": "416328" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge4O9Sr1", "id": { "name": "ICSD #", "value": "82393" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga4Ge1O8", "id": { "name": "ICSD #", "value": "202044" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge1O3", "id": { "name": "ICSD #", "value": "171080" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ge4O9", "id": { "name": "ICSD #", "value": "28203" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ge4O9", "id": { "name": "ICSD #", "value": "15674" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O3Sr1", "id": { "name": "ICSD #", "value": "28603" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge2O5", "id": { "name": "ICSD #", "value": "14006" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sn1Sr2", "id": { "name": "ICSD #", "value": "27114" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Rb2", "id": { "name": "ICSD #", "value": "180572" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Ge7O16", "id": { "name": "ICSD #", "value": "200603" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge2O5", "id": { "name": "ICSD #", "value": "200614" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Ge7O16", "id": { "name": "ICSD #", "value": "249322" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge2O5", "id": { "name": "ICSD #", "value": "14005" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O3", "id": { "name": "ICSD #", "value": "166198" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge2O5", "id": { "name": "ICSD #", "value": "151585" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge2O5", "id": { "name": "ICSD #", "value": "151577" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O4Si1", "id": { "name": "ICSD #", "value": "15500" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170519" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O6Rb6", "id": { "name": "ICSD #", "value": "74969" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O3", "id": { "name": "ICSD #", "value": "27431" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170522" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1In2O4", "id": { "name": "ICSD #", "value": "52390" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ga2Ge4O14", "id": { "name": "ICSD #", "value": "250124" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ge1O3", "id": { "name": "ICSD #", "value": "23925" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mg1O3", "id": { "name": "ICSD #", "value": "35533" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O1Rb1", "id": { "name": "ICSD #", "value": "61092" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ga2Ge2O8", "id": { "name": "ICSD #", "value": "1445" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mg1O3", "id": { "name": "ICSD #", "value": "201664" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O3Sr1", "id": { "name": "ICSD #", "value": "59303" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2Ge2O8Sr1", "id": { "name": "ICSD #", "value": "10151" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O1", "id": { "name": "ICSD #", "value": "60438" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O3Sr1", "id": { "name": "ICSD #", "value": "200166" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "44271" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Rb6Si2", "id": { "name": "ICSD #", "value": "411664" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al5Na17O16", "id": { "name": "ICSD #", "value": "32600" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O1", "id": { "name": "ICSD #", "value": "644917" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Ge2Mg1O7", "id": { "name": "ICSD #", "value": "419312" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O7Si2", "id": { "name": "ICSD #", "value": "1458" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mg1O3", "id": { "name": "ICSD #", "value": "160852" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ga2Ge2O8", "id": { "name": "ICSD #", "value": "368" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mg2O4", "id": { "name": "ICSD #", "value": "1086" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O4Sr2", "id": { "name": "ICSD #", "value": "83345" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4Na14O13", "id": { "name": "ICSD #", "value": "38063" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mg2O4", "id": { "name": "ICSD #", "value": "86505" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Ge1O4", "id": { "name": "ICSD #", "value": "173459" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O4Sn1", "id": { "name": "ICSD #", "value": "9011" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga4O7Sr1", "id": { "name": "ICSD #", "value": "10316" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mg2O4", "id": { "name": "ICSD #", "value": "41415" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170520" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Na1O1", "id": { "name": "ICSD #", "value": "32743" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge1Mg1O4", "id": { "name": "ICSD #", "value": "80455" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba4Ga2O7", "id": { "name": "ICSD #", "value": "94461" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O4Sr2", "id": { "name": "ICSD #", "value": "56382" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ga2O4", "id": { "name": "ICSD #", "value": "21042" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Ge1O4", "id": { "name": "ICSD #", "value": "182051" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1K3O3", "id": { "name": "ICSD #", "value": "166540" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ga2O4", "id": { "name": "ICSD #", "value": "9276" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2K6O6", "id": { "name": "ICSD #", "value": "74968" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ga4O7", "id": { "name": "ICSD #", "value": "10351" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170535" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O7Si2", "id": { "name": "ICSD #", "value": "409452" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170502" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K6O7Si2", "id": { "name": "ICSD #", "value": "17064" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170548" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Ge1O4", "id": { "name": "ICSD #", "value": "16258" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca5Ge3O11", "id": { "name": "ICSD #", "value": "403085" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ca1Ga4O8", "id": { "name": "ICSD #", "value": "280042" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O4Sr1", "id": { "name": "ICSD #", "value": "91221" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ga2O4", "id": { "name": "ICSD #", "value": "41662" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Ga2O5", "id": { "name": "ICSD #", "value": "51545" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga4O9Sr3", "id": { "name": "ICSD #", "value": "51546" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca5Ga6O14", "id": { "name": "ICSD #", "value": "62324" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9Rb6Si3", "id": { "name": "ICSD #", "value": "411662" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Na2O4Si1", "id": { "name": "ICSD #", "value": "24235" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al3Na7O8", "id": { "name": "ICSD #", "value": "26405" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Ba2In1O5", "id": { "name": "ICSD #", "value": "33805" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1Na2O4Si1", "id": { "name": "ICSD #", "value": "84562" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2Mg1O7Sr2", "id": { "name": "ICSD #", "value": "420522" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5Si1Sn1", "id": { "name": "ICSD #", "value": "96819" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Sn1", "id": { "name": "ICSD #", "value": "167815" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1Na2O4Si1", "id": { "name": "ICSD #", "value": "15619" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2Mg1O4", "id": { "name": "ICSD #", "value": "157769" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Si1", "id": { "name": "ICSD #", "value": "156706" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O17Rb10Si6", "id": { "name": "ICSD #", "value": "240333" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5Si1Sn1", "id": { "name": "ICSD #", "value": "89081" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Mg1O4Si1", "id": { "name": "ICSD #", "value": "83226" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O3Si1", "id": { "name": "ICSD #", "value": "24664" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1Na1O4Si1", "id": { "name": "ICSD #", "value": "411328" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K6O9Si3", "id": { "name": "ICSD #", "value": "201163" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca2O9Sn2", "id": { "name": "ICSD #", "value": "260890" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mg1O3", "id": { "name": "ICSD #", "value": "171786" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170550" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Ge1Na1O4", "id": { "name": "ICSD #", "value": "62316" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75669" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1Na1O6Si2", "id": { "name": "ICSD #", "value": "183786" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na8O18Si6Sn1", "id": { "name": "ICSD #", "value": "20768" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na8O18Si6Sn1", "id": { "name": "ICSD #", "value": "20804" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O18Si6Sn2", "id": { "name": "ICSD #", "value": "151543" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3In2O12Si3", "id": { "name": "ICSD #", "value": "27390" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9Rb2Si3Sn1", "id": { "name": "ICSD #", "value": "19028" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O9Si2Sn1", "id": { "name": "ICSD #", "value": "80466" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170531" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1K4O9Si3", "id": { "name": "ICSD #", "value": "246254" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170478" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ba3O12Si3", "id": { "name": "ICSD #", "value": "27386" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Si3Sn1", "id": { "name": "ICSD #", "value": "19027" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ge2O7", "id": { "name": "ICSD #", "value": "201750" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si2", "id": { "name": "ICSD #", "value": "98710" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170537" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O8Si2Sr1", "id": { "name": "ICSD #", "value": "162" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Si1", "id": { "name": "ICSD #", "value": "156705" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O9Si3Sr1", "id": { "name": "ICSD #", "value": "33943" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Na2O6Si2", "id": { "name": "ICSD #", "value": "10217" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ba1Ge2O8", "id": { "name": "ICSD #", "value": "1282" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2K4O21Si8", "id": { "name": "ICSD #", "value": "249479" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O8Si2Sr1", "id": { "name": "ICSD #", "value": "34414" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170539" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "27535" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O9Si3Sr1", "id": { "name": "ICSD #", "value": "245304" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ga2O8Si2", "id": { "name": "ICSD #", "value": "1444" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ge1O1", "id": { "name": "ICSD #", "value": "50512" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75668" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1Na1O6Si2", "id": { "name": "ICSD #", "value": "156702" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Rb2Si2", "id": { "name": "ICSD #", "value": "78563" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si2", "id": { "name": "ICSD #", "value": "98564" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240437" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O7Si3", "id": { "name": "ICSD #", "value": "95690" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "162347" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O23Rb6Si10", "id": { "name": "ICSD #", "value": "250379" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9Si3Sr3", "id": { "name": "ICSD #", "value": "32677" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181464" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O23Rb6Si10", "id": { "name": "ICSD #", "value": "14023" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240462" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O5Si1", "id": { "name": "ICSD #", "value": "24625" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O12Si4Sr4", "id": { "name": "ICSD #", "value": "32678" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "27537" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240423" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170505" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O4Si1", "id": { "name": "ICSD #", "value": "82996" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O5Si1", "id": { "name": "ICSD #", "value": "81100" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2Na2O15Si6", "id": { "name": "ICSD #", "value": "2850" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O8Si2Sr3", "id": { "name": "ICSD #", "value": "173780" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170553" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O1Si1", "id": { "name": "ICSD #", "value": "413382" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O4Si1", "id": { "name": "ICSD #", "value": "79552" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240417" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170508" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Si1Sr3", "id": { "name": "ICSD #", "value": "28534" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240449" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240459" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Na1O4Si1", "id": { "name": "ICSD #", "value": "34884" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Si2Sr1", "id": { "name": "ICSD #", "value": "171567" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O9Si3", "id": { "name": "ICSD #", "value": "26553" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Si4", "id": { "name": "ICSD #", "value": "31201" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "87694" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1K2O15Si6", "id": { "name": "ICSD #", "value": "39553" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "181310" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170507" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "423129" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Na1O4Si1", "id": { "name": "ICSD #", "value": "36324" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O9Si3", "id": { "name": "ICSD #", "value": "87716" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O9Si3", "id": { "name": "ICSD #", "value": "4442" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ca2Mg1O8Si2", "id": { "name": "ICSD #", "value": "422406" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O4Si1", "id": { "name": "ICSD #", "value": "40657" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4O7Sr1", "id": { "name": "ICSD #", "value": "34803" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3Si1", "id": { "name": "ICSD #", "value": "159568" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O1", "id": { "name": "ICSD #", "value": "616005" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba4O16Si6", "id": { "name": "ICSD #", "value": "100310" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170501" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170533" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "33702" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170500" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3Si1", "id": { "name": "ICSD #", "value": "159518" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9Si3Sr3", "id": { "name": "ICSD #", "value": "32542" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3Si1", "id": { "name": "ICSD #", "value": "172737" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75666" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "27536" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O9Si3Sn1", "id": { "name": "ICSD #", "value": "10385" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "25632" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Mg1O4Si1", "id": { "name": "ICSD #", "value": "73776" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si2", "id": { "name": "ICSD #", "value": "80378" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si2", "id": { "name": "ICSD #", "value": "88662" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O4Si1", "id": { "name": "ICSD #", "value": "182052" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Na2O10Si3", "id": { "name": "ICSD #", "value": "36399" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170486" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na8O18Si7", "id": { "name": "ICSD #", "value": "85551" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Na2O10Si3", "id": { "name": "ICSD #", "value": "28016" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba6Na2O15Si4", "id": { "name": "ICSD #", "value": "62912" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si2", "id": { "name": "ICSD #", "value": "34669" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Ga2O12Si3", "id": { "name": "ICSD #", "value": "27387" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O4Si1", "id": { "name": "ICSD #", "value": "6246" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O5Rb1Si2", "id": { "name": "ICSD #", "value": "92534" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O4Si1", "id": { "name": "ICSD #", "value": "81095" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "27533" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1O2Rb1", "id": { "name": "ICSD #", "value": "28373" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O5Si2", "id": { "name": "ICSD #", "value": "280480" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ca1O4Si1", "id": { "name": "ICSD #", "value": "67092" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Sr2", "id": { "name": "ICSD #", "value": "35667" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3K2O10Si3", "id": { "name": "ICSD #", "value": "183282" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Na1O2", "id": { "name": "ICSD #", "value": "79404" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Mg1O4Si1", "id": { "name": "ICSD #", "value": "202286" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Mg2O7Si2", "id": { "name": "ICSD #", "value": "420258" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Si1Sr3", "id": { "name": "ICSD #", "value": "413384" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75665" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Mg1O8Si2", "id": { "name": "ICSD #", "value": "43078" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1K1O2", "id": { "name": "ICSD #", "value": "151883" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O7Si2Sr2", "id": { "name": "ICSD #", "value": "261226" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Sr2", "id": { "name": "ICSD #", "value": "36041" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170540" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O4Si1", "id": { "name": "ICSD #", "value": "182053" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Mg1O7Si2", "id": { "name": "ICSD #", "value": "81117" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170523" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Mg1O7Si2", "id": { "name": "ICSD #", "value": "183983" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170549" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "27534" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181465" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca6O14Si4", "id": { "name": "ICSD #", "value": "34354" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O7Si2", "id": { "name": "ICSD #", "value": "2282" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O4Si1Sr1", "id": { "name": "ICSD #", "value": "20544" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240442" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "240410" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O1Sr3", "id": { "name": "ICSD #", "value": "413385" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "168010" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Si1", "id": { "name": "ICSD #", "value": "6245" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181466" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Mg1O7Si2", "id": { "name": "ICSD #", "value": "94145" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Mg1O8Si2", "id": { "name": "ICSD #", "value": "419862" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Mg1O7Si2", "id": { "name": "ICSD #", "value": "163287" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3O5Si1", "id": { "name": "ICSD #", "value": "1449" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O12Si3Sr3", "id": { "name": "ICSD #", "value": "27385" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Na2O16Si6", "id": { "name": "ICSD #", "value": "380480" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O6Si2", "id": { "name": "ICSD #", "value": "81128" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O6Si2", "id": { "name": "ICSD #", "value": "81133" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3Si1", "id": { "name": "ICSD #", "value": "92750" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170530" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba4O16Si6", "id": { "name": "ICSD #", "value": "20038" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181463" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Ge1O1", "id": { "name": "ICSD #", "value": "413383" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ca2O9Si3", "id": { "name": "ICSD #", "value": "24426" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9Si3Sr3", "id": { "name": "ICSD #", "value": "38271" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al6Ca4O13", "id": { "name": "ICSD #", "value": "16177" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4K1Na3O16Si4", "id": { "name": "ICSD #", "value": "27596" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Si1Sr1", "id": { "name": "ICSD #", "value": "59308" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba6O26Si10", "id": { "name": "ICSD #", "value": "100312" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca4K2O21Si8", "id": { "name": "ICSD #", "value": "249952" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Si1", "id": { "name": "ICSD #", "value": "30884" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75664" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O8Si2Sr1", "id": { "name": "ICSD #", "value": "245730" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181461" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "166273" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O10Rb2Si3", "id": { "name": "ICSD #", "value": "180324" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170529" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Na1O2", "id": { "name": "ICSD #", "value": "22216" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O18Si8", "id": { "name": "ICSD #", "value": "2155" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "159955" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Na1O4Si1", "id": { "name": "ICSD #", "value": "73511" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2K2O10Si3", "id": { "name": "ICSD #", "value": "180323" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170489" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O10Si4", "id": { "name": "ICSD #", "value": "100313" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1K1O6Si2", "id": { "name": "ICSD #", "value": "73664" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181462" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4Si1", "id": { "name": "ICSD #", "value": "182877" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1O4Rb1Si1", "id": { "name": "ICSD #", "value": "4335" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca3O12Si3", "id": { "name": "ICSD #", "value": "100619" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O9Si4", "id": { "name": "ICSD #", "value": "80067" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O5Si2", "id": { "name": "ICSD #", "value": "10162" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Mg3O12Si3", "id": { "name": "ICSD #", "value": "182378" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O10Si4", "id": { "name": "ICSD #", "value": "100314" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Mg1O6Si2", "id": { "name": "ICSD #", "value": "9672" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O1", "id": { "name": "ICSD #", "value": "173921" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1K1O4Si1", "id": { "name": "ICSD #", "value": "83449" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170510" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1K1O4Si1", "id": { "name": "ICSD #", "value": "162489" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170527" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "171734" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Na1O6Si2", "id": { "name": "ICSD #", "value": "162531" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "171735" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170521" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Mg3O10Si3", "id": { "name": "ICSD #", "value": "34408" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O4Sr1", "id": { "name": "ICSD #", "value": "153164" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3Si1", "id": { "name": "ICSD #", "value": "66888" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4Na2O16Si4Sr1", "id": { "name": "ICSD #", "value": "156656" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75657" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4Ba1Na2O16Si4", "id": { "name": "ICSD #", "value": "156658" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ba1O4", "id": { "name": "ICSD #", "value": "75427" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181458" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170512" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ba1O4", "id": { "name": "ICSD #", "value": "21080" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al6Ca5O14", "id": { "name": "ICSD #", "value": "1714" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "171738" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170490" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ba1O4", "id": { "name": "ICSD #", "value": "246027" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O4Sr1", "id": { "name": "ICSD #", "value": "26466" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O1", "id": { "name": "ICSD #", "value": "173922" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5Si2", "id": { "name": "ICSD #", "value": "87498" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3Si1", "id": { "name": "ICSD #", "value": "75738" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170532" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170475" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "6.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "171741" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75659" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca1O4", "id": { "name": "ICSD #", "value": "157457" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "171740" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca2O7Si1", "id": { "name": "ICSD #", "value": "24588" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170511" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca1O4", "id": { "name": "ICSD #", "value": "245898" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "56684" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170477" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "6.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170545" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170528" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca2O5", "id": { "name": "ICSD #", "value": "89708" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1K1O8Si3", "id": { "name": "ICSD #", "value": "83534" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ba1O8Si2", "id": { "name": "ICSD #", "value": "245729" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "183701" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170513" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170476" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "6.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "153886" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "162660" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75653" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "419757" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170534" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ba1O8Si2", "id": { "name": "ICSD #", "value": "40530" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O96Si48", "id": { "name": "ICSD #", "value": "89700" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170479" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75648" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "151108" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "93975" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "89292" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "86549" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170485" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "48154" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75655" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "171737" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "180906" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "200724" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170481" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170547" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "55948" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "94090" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170561" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "82992" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170516" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170559" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "100751" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170543" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "29343" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "410595" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "167786" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170496" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "89280" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170497" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "48153" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "65497" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "157744" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O32Si16", "id": { "name": "ICSD #", "value": "55347" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "410596" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "16335" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "162617" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170480" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75652" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al6O11Sr2", "id": { "name": "ICSD #", "value": "97713" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170546" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "171674" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O56Si28", "id": { "name": "ICSD #", "value": "85468" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170541" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "62581" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al14O25Sr4", "id": { "name": "ICSD #", "value": "27744" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O64Si32", "id": { "name": "ICSD #", "value": "93108" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "62585" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "182994" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "62584" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "162624" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "65498" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4Mg2O18Si5", "id": { "name": "ICSD #", "value": "158748" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170524" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "170498" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Sr1", "id": { "name": "ICSD #", "value": "181274" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O64Si32", "id": { "name": "ICSD #", "value": "86207" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "280742" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "62582" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O12Si6", "id": { "name": "ICSD #", "value": "162441" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "162620" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75476" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O1", "id": { "name": "ICSD #", "value": "161831" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "181457" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4Ca1O7", "id": { "name": "ICSD #", "value": "16191" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4O7Sr1", "id": { "name": "ICSD #", "value": "16751" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "75651" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O11Si4", "id": { "name": "ICSD #", "value": "30119" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "51702" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O5Si1", "id": { "name": "ICSD #", "value": "92632" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O5Si1", "id": { "name": "ICSD #", "value": "100457" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O1", "id": { "name": "ICSD #", "value": "157528" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca1O4", "id": { "name": "ICSD #", "value": "172781" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Mg1O4", "id": { "name": "ICSD #", "value": "157186" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Si1", "id": { "name": "ICSD #", "value": "40105" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al11Na1O17", "id": { "name": "ICSD #", "value": "67545" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al22Na2O34", "id": { "name": "ICSD #", "value": "34905" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O3", "id": { "name": "ICSD #", "value": "161062" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Ca1O4", "id": { "name": "ICSD #", "value": "172780" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au3O2Rb5", "id": { "name": "ICSD #", "value": "91308" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "1.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1K1O2", "id": { "name": "ICSD #", "value": "15115" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1Na1O2", "id": { "name": "ICSD #", "value": "409547" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1O2Rb1", "id": { "name": "ICSD #", "value": "15116" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1Na2O2Rb1", "id": { "name": "ICSD #", "value": "411460" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1O1Rb1", "id": { "name": "ICSD #", "value": "409552" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1Na3O2", "id": { "name": "ICSD #", "value": "62066" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1K1Na2O2", "id": { "name": "ICSD #", "value": "61226" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au2Ba1O4", "id": { "name": "ICSD #", "value": "80327" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au2Ca1O4", "id": { "name": "ICSD #", "value": "83386" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au2Ca1O4", "id": { "name": "ICSD #", "value": "79802" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au2O4Sr1", "id": { "name": "ICSD #", "value": "80328" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2O2", "id": { "name": "ICSD #", "value": "202543" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1Ba4Na1O8", "id": { "name": "ICSD #", "value": "73189" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O1", "id": { "name": "ICSD #", "value": "24062" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O1", "id": { "name": "ICSD #", "value": "639125" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O1", "id": { "name": "ICSD #", "value": "15890" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O1", "id": { "name": "ICSD #", "value": "32561" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au2O8Sr5", "id": { "name": "ICSD #", "value": "71965" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Hg1O2", "id": { "name": "ICSD #", "value": "74848" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1O1Rb1", "id": { "name": "ICSD #", "value": "40155" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1O1Rb1", "id": { "name": "ICSD #", "value": "49753" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag6O4Sr1", "id": { "name": "ICSD #", "value": "10359" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag5Ge1O4", "id": { "name": "ICSD #", "value": "72317" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Cu1O2", "id": { "name": "ICSD #", "value": "95089" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag6Ba1O4", "id": { "name": "ICSD #", "value": "9288" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1K3O2", "id": { "name": "ICSD #", "value": "200086" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Na1O1", "id": { "name": "ICSD #", "value": "49752" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Na1O1", "id": { "name": "ICSD #", "value": "40153" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Na3O2", "id": { "name": "ICSD #", "value": "16919" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1K1O1", "id": { "name": "ICSD #", "value": "40154" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1K1O1", "id": { "name": "ICSD #", "value": "25744" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1K1O1", "id": { "name": "ICSD #", "value": "37324" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O6Pt3", "id": { "name": "ICSD #", "value": "35407" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1K2O2", "id": { "name": "ICSD #", "value": "27410" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1Na2O2", "id": { "name": "ICSD #", "value": "25511" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Hg2O4", "id": { "name": "ICSD #", "value": "26340" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na1O2", "id": { "name": "ICSD #", "value": "203080" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O2Rb2", "id": { "name": "ICSD #", "value": "66276" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Ba1Hg2O4", "id": { "name": "ICSD #", "value": "40835" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1In2O4", "id": { "name": "ICSD #", "value": "52389" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na6O4Zn1", "id": { "name": "ICSD #", "value": "6161" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1O2Y1", "id": { "name": "ICSD #", "value": "95675" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "0.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1In1O2", "id": { "name": "ICSD #", "value": "55687" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O7", "id": { "name": "ICSD #", "value": "60821" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O6Pt3", "id": { "name": "ICSD #", "value": "35340" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Ge1O3", "id": { "name": "ICSD #", "value": "20225" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Rb2Zn1", "id": { "name": "ICSD #", "value": "1119" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Ga1O2", "id": { "name": "ICSD #", "value": "95665" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O2Sr1", "id": { "name": "ICSD #", "value": "69739" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O2Sr1", "id": { "name": "ICSD #", "value": "165068" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Hg1O2", "id": { "name": "ICSD #", "value": "80717" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu5O4Rb3", "id": { "name": "ICSD #", "value": "35246" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sn1Zn1", "id": { "name": "ICSD #", "value": "50404" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2O1", "id": { "name": "ICSD #", "value": "173983" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1In7Ir1O8", "id": { "name": "ICSD #", "value": "417829" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Ge2O5", "id": { "name": "ICSD #", "value": "23039" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sn1Zn1", "id": { "name": "ICSD #", "value": "165122" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg6O7Si2", "id": { "name": "ICSD #", "value": "69123" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1O1Rb3", "id": { "name": "ICSD #", "value": "79087" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O2Zn1", "id": { "name": "ICSD #", "value": "404761" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Hg1O4", "id": { "name": "ICSD #", "value": "416147" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2O4Si1", "id": { "name": "ICSD #", "value": "161025" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2Ni1O2", "id": { "name": "ICSD #", "value": "14159" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cd1O2", "id": { "name": "ICSD #", "value": "25555" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg2Nb2O7", "id": { "name": "ICSD #", "value": "22226" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd3O5Si1", "id": { "name": "ICSD #", "value": "23170" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O2Zn1", "id": { "name": "ICSD #", "value": "34603" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Zn1", "id": { "name": "ICSD #", "value": "181039" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O3Zn1", "id": { "name": "ICSD #", "value": "183725" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O3Zn2", "id": { "name": "ICSD #", "value": "25617" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Na1O2Zn1", "id": { "name": "ICSD #", "value": "38327" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na2O4Zn1", "id": { "name": "ICSD #", "value": "76314" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Ge7O16", "id": { "name": "ICSD #", "value": "100080" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2O3Si1", "id": { "name": "ICSD #", "value": "36589" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O3Zn2", "id": { "name": "ICSD #", "value": "404913" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Rb2Zn3", "id": { "name": "ICSD #", "value": "40754" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1K3O1", "id": { "name": "ICSD #", "value": "79086" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu2O2", "id": { "name": "ICSD #", "value": "9456" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O4Zn2", "id": { "name": "ICSD #", "value": "68382" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2O4Si1", "id": { "name": "ICSD #", "value": "50529" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag11K1O16V4", "id": { "name": "ICSD #", "value": "391344" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O4Zn3", "id": { "name": "ICSD #", "value": "62146" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Na1O2", "id": { "name": "ICSD #", "value": "246585" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2K2O6Zn1", "id": { "name": "ICSD #", "value": "65740" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Ga2O4", "id": { "name": "ICSD #", "value": "159739" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1K2O4Zn1", "id": { "name": "ICSD #", "value": "85006" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Na1O2", "id": { "name": "ICSD #", "value": "6152" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O7Zn6", "id": { "name": "ICSD #", "value": "2496" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1In1O7Zn4", "id": { "name": "ICSD #", "value": "247275" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg2O7V2", "id": { "name": "ICSD #", "value": "2517" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O3Zn1", "id": { "name": "ICSD #", "value": "33722" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O3", "id": { "name": "ICSD #", "value": "109366" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Zn1", "id": { "name": "ICSD #", "value": "76641" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1In1O5Zn2", "id": { "name": "ICSD #", "value": "380305" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Zn1", "id": { "name": "ICSD #", "value": "163383" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd3Ge3O12Sc2", "id": { "name": "ICSD #", "value": "20216" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Zn1", "id": { "name": "ICSD #", "value": "182359" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr4K2O13", "id": { "name": "ICSD #", "value": "166636" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr4O13Rb2", "id": { "name": "ICSD #", "value": "15061" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V2", "id": { "name": "ICSD #", "value": "82152" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd3O9Si3", "id": { "name": "ICSD #", "value": "170703" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zn2", "id": { "name": "ICSD #", "value": "167190" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na1O4Y1", "id": { "name": "ICSD #", "value": "28213" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Cu1O4V1", "id": { "name": "ICSD #", "value": "401454" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na2O7\nTi1Zn2", "id": { "name": "ICSD #", "value": "28217" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1O3V1", "id": { "name": "ICSD #", "value": "44528" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Mg1O4", "id": { "name": "ICSD #", "value": "18120" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Al1O2", "id": { "name": "ICSD #", "value": "95662" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na1O4Y1", "id": { "name": "ICSD #", "value": "85497" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V2", "id": { "name": "ICSD #", "value": "80594" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Au1O2", "id": { "name": "ICSD #", "value": "95663" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O8Si2Zn3", "id": { "name": "ICSD #", "value": "4339" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O4Si1Zn1", "id": { "name": "ICSD #", "value": "34565" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2K2O7Zr1", "id": { "name": "ICSD #", "value": "88843" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O3Zn1", "id": { "name": "ICSD #", "value": "36659" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O4Rb3Ti1", "id": { "name": "ICSD #", "value": "78975" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V2", "id": { "name": "ICSD #", "value": "15984" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O6V2", "id": { "name": "ICSD #", "value": "249319" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V2", "id": { "name": "ICSD #", "value": "15798" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3O12Sr3Y2", "id": { "name": "ICSD #", "value": "80582" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V2", "id": { "name": "ICSD #", "value": "99808" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1O8V3", "id": { "name": "ICSD #", "value": "29075" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O4Si1Zn1", "id": { "name": "ICSD #", "value": "83227" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O8Rb1V3", "id": { "name": "ICSD #", "value": "50009" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zn2", "id": { "name": "ICSD #", "value": "167187" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Mg1O4", "id": { "name": "ICSD #", "value": "18117" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd3O11Rb1V3", "id": { "name": "ICSD #", "value": "405927" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zn2", "id": { "name": "ICSD #", "value": "167191" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O6V2", "id": { "name": "ICSD #", "value": "21065" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6V2Zn1", "id": { "name": "ICSD #", "value": "30880" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6V2Zn1", "id": { "name": "ICSD #", "value": "26998" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na2O5Ti1", "id": { "name": "ICSD #", "value": "160149" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Ge3O12Y2", "id": { "name": "ICSD #", "value": "280048" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na2O5Ti1", "id": { "name": "ICSD #", "value": "20129" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O4Ti1", "id": { "name": "ICSD #", "value": "69621" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sn2Y2", "id": { "name": "ICSD #", "value": "24193" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O5Sr1Ti1", "id": { "name": "ICSD #", "value": "158144" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3O4V1", "id": { "name": "ICSD #", "value": "4138" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd3Na6O18Si6", "id": { "name": "ICSD #", "value": "20475" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1O3Y1", "id": { "name": "ICSD #", "value": "251" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge4K6Nb6O26", "id": { "name": "ICSD #", "value": "200146" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9V2Zn4", "id": { "name": "ICSD #", "value": "59109" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Ge2O8Ti1", "id": { "name": "ICSD #", "value": "281271" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O3V1", "id": { "name": "ICSD #", "value": "29450" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Ca1O12V4", "id": { "name": "ICSD #", "value": "161369" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sn2Y2", "id": { "name": "ICSD #", "value": "84805" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Na1O4V1", "id": { "name": "ICSD #", "value": "151411" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O7Si2Zn2", "id": { "name": "ICSD #", "value": "34325" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na2O5Ti1", "id": { "name": "ICSD #", "value": "160148" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cd3O15V4", "id": { "name": "ICSD #", "value": "406782" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge1O5Ti1", "id": { "name": "ICSD #", "value": "171795" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2O7Y2", "id": { "name": "ICSD #", "value": "240989" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na2O5Zr1", "id": { "name": "ICSD #", "value": "20116" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Rb1V1", "id": { "name": "ICSD #", "value": "1488" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O6Pt1Sr3", "id": { "name": "ICSD #", "value": "281299" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sn2Ti1", "id": { "name": "ICSD #", "value": "163230" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na5O5V1", "id": { "name": "ICSD #", "value": "416170" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O3V1", "id": { "name": "ICSD #", "value": "4137" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K6O7Ti2", "id": { "name": "ICSD #", "value": "67396" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O6Si2Zn1", "id": { "name": "ICSD #", "value": "79705" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Rb2Ti1", "id": { "name": "ICSD #", "value": "6101" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O3Ti1", "id": { "name": "ICSD #", "value": "183666" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si1Ti1", "id": { "name": "ICSD #", "value": "82154" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1Nb13O33", "id": { "name": "ICSD #", "value": "24300" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "182577" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Na1Nb5O15", "id": { "name": "ICSD #", "value": "81441" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1Nb3O8", "id": { "name": "ICSD #", "value": "63203" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sr2V2", "id": { "name": "ICSD #", "value": "10330" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Si3Ti1", "id": { "name": "ICSD #", "value": "19025" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Na1Nb5O15", "id": { "name": "ICSD #", "value": "53267" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Nb3O8", "id": { "name": "ICSD #", "value": "14099" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si1Ti1", "id": { "name": "ICSD #", "value": "166623" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O3Rb1Ti1", "id": { "name": "ICSD #", "value": "78753" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na3O7Sc1Si2", "id": { "name": "ICSD #", "value": "20120" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Hf1O4", "id": { "name": "ICSD #", "value": "202080" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Nb5O13", "id": { "name": "ICSD #", "value": "170693" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O22Si4Sr4Ti5", "id": { "name": "ICSD #", "value": "98772" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2Nb4O11", "id": { "name": "ICSD #", "value": "166951" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1Nb3O8", "id": { "name": "ICSD #", "value": "202400" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O3Ti1", "id": { "name": "ICSD #", "value": "162216" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O3Rb1", "id": { "name": "ICSD #", "value": "16380" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2Nb4O11", "id": { "name": "ICSD #", "value": "183855" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O7Si2Zr1", "id": { "name": "ICSD #", "value": "166608" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba6Nb8O30Ti2", "id": { "name": "ICSD #", "value": "36081" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg3O8V2", "id": { "name": "ICSD #", "value": "21085" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Na1O3Ti1", "id": { "name": "ICSD #", "value": "47177" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O8Ti3Zn2", "id": { "name": "ICSD #", "value": "83525" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Nb2O14Si4", "id": { "name": "ICSD #", "value": "72111" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3O7Sc1Si2", "id": { "name": "ICSD #", "value": "413432" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O8Si3Zn1", "id": { "name": "ICSD #", "value": "20114" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9Rb2Si3Ti1", "id": { "name": "ICSD #", "value": "19026" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Nb2O6", "id": { "name": "ICSD #", "value": "28253" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2Nb4O11", "id": { "name": "ICSD #", "value": "18305" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O6Zn1", "id": { "name": "ICSD #", "value": "36290" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O7Si2Zn1", "id": { "name": "ICSD #", "value": "409588" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sr2V2", "id": { "name": "ICSD #", "value": "72200" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Ti1Zn1", "id": { "name": "ICSD #", "value": "22382" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O8V2", "id": { "name": "ICSD #", "value": "412273" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Sr2Zn1", "id": { "name": "ICSD #", "value": "247476" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba5Nb4O15", "id": { "name": "ICSD #", "value": "157477" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Nb2O6", "id": { "name": "ICSD #", "value": "39320" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sc1V1", "id": { "name": "ICSD #", "value": "27947" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O5Rb1Si1", "id": { "name": "ICSD #", "value": "39594" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O4V2", "id": { "name": "ICSD #", "value": "164186" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3O8V2", "id": { "name": "ICSD #", "value": "418460" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5Si1Ti1", "id": { "name": "ICSD #", "value": "36184" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5Si1Ti1", "id": { "name": "ICSD #", "value": "89769" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5Si1Ti1", "id": { "name": "ICSD #", "value": "9839" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5Si1Ti1", "id": { "name": "ICSD #", "value": "12131" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca10K1O28V7", "id": { "name": "ICSD #", "value": "404330" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na16O28Ti10", "id": { "name": "ICSD #", "value": "34441" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O5Y2", "id": { "name": "ICSD #", "value": "260425" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Cd1O4", "id": { "name": "ICSD #", "value": "183382" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O9Si2Ti2", "id": { "name": "ICSD #", "value": "20124" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O9Si3Ti1", "id": { "name": "ICSD #", "value": "36185" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O7Si2Zn1", "id": { "name": "ICSD #", "value": "30262" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1O4V1", "id": { "name": "ICSD #", "value": "153024" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "161341" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "73636" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O3", "id": { "name": "ICSD #", "value": "82504" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O5Si1", "id": { "name": "ICSD #", "value": "85746" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Mg1O4", "id": { "name": "ICSD #", "value": "56116" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O1", "id": { "name": "ICSD #", "value": "60704" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Mg1O4", "id": { "name": "ICSD #", "value": "161057" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al12Ca1O27Si4", "id": { "name": "ICSD #", "value": "91233" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O3", "id": { "name": "ICSD #", "value": "161061" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O3", "id": { "name": "ICSD #", "value": "161790" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O5Si1", "id": { "name": "ICSD #", "value": "85745" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O3", "id": { "name": "ICSD #", "value": "151589" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1K6O4", "id": { "name": "ICSD #", "value": "62053" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O2Rb2", "id": { "name": "ICSD #", "value": "62054" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O2Rb1", "id": { "name": "ICSD #", "value": "15096" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1In1O2", "id": { "name": "ICSD #", "value": "95671" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1In1O2", "id": { "name": "ICSD #", "value": "202429" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Pt1", "id": { "name": "ICSD #", "value": "164290" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "6.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K1O2", "id": { "name": "ICSD #", "value": "15095" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Pt1", "id": { "name": "ICSD #", "value": "26599" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "6.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O3Sn1", "id": { "name": "ICSD #", "value": "180402" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag5O4Si1", "id": { "name": "ICSD #", "value": "165377" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1K2O2", "id": { "name": "ICSD #", "value": "25004" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2K2O3", "id": { "name": "ICSD #", "value": "16223" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Hg5O6", "id": { "name": "ICSD #", "value": "81605" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Ge1O4", "id": { "name": "ICSD #", "value": "30859" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Ge2O5", "id": { "name": "ICSD #", "value": "38380" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag3Na1O2", "id": { "name": "ICSD #", "value": "9627" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Au3O4Rb8", "id": { "name": "ICSD #", "value": "411730" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O1Rb1", "id": { "name": "ICSD #", "value": "40159" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K1O1", "id": { "name": "ICSD #", "value": "40158" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O1Rb1", "id": { "name": "ICSD #", "value": "15100" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O3Sn1", "id": { "name": "ICSD #", "value": "180400" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K1O1", "id": { "name": "ICSD #", "value": "25695" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O1Rb1", "id": { "name": "ICSD #", "value": "49758" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag6O7Si2", "id": { "name": "ICSD #", "value": "1299" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K1O1", "id": { "name": "ICSD #", "value": "37325" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag4O4Si1", "id": { "name": "ICSD #", "value": "418314" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Ge1O3", "id": { "name": "ICSD #", "value": "158753" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O6Rb7Zn2", "id": { "name": "ICSD #", "value": "62657" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba4O6Pt1", "id": { "name": "ICSD #", "value": "65706" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Ge1O3", "id": { "name": "ICSD #", "value": "30971" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na1O1", "id": { "name": "ICSD #", "value": "15099" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag6O7Si2", "id": { "name": "ICSD #", "value": "404355" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na1O1", "id": { "name": "ICSD #", "value": "49756" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na1O1", "id": { "name": "ICSD #", "value": "40157" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Ge1O3", "id": { "name": "ICSD #", "value": "23531" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1In2O4", "id": { "name": "ICSD #", "value": "159740" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Hg1O2", "id": { "name": "ICSD #", "value": "68616" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag18O21Si6", "id": { "name": "ICSD #", "value": "33907" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O3Zn1", "id": { "name": "ICSD #", "value": "62656" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Hg1O2", "id": { "name": "ICSD #", "value": "83411" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6Rh1Sr3Y1", "id": { "name": "ICSD #", "value": "51136" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3O8Zn2", "id": { "name": "ICSD #", "value": "27103" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr3O10Rb2", "id": { "name": "ICSD #", "value": "15060" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Co2O4", "id": { "name": "ICSD #", "value": "245715" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Cr1O4", "id": { "name": "ICSD #", "value": "18119" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3O9Rb2Ti1", "id": { "name": "ICSD #", "value": "19033" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ga1O2", "id": { "name": "ICSD #", "value": "95664" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Cr1O4", "id": { "name": "ICSD #", "value": "18118" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O4Rb2Si1", "id": { "name": "ICSD #", "value": "93879" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ga1O2", "id": { "name": "ICSD #", "value": "60846" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1K2O4Si1", "id": { "name": "ICSD #", "value": "83229" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Na14O9", "id": { "name": "ICSD #", "value": "2195" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1O2Y1", "id": { "name": "ICSD #", "value": "95674" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Na1O7Rb1", "id": { "name": "ICSD #", "value": "2829" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3In2O11Zn5", "id": { "name": "ICSD #", "value": "73192" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O7Rb2", "id": { "name": "ICSD #", "value": "15034" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3K2O9Ti1", "id": { "name": "ICSD #", "value": "19032" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2K2O7", "id": { "name": "ICSD #", "value": "15824" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Ge2O7Zn1", "id": { "name": "ICSD #", "value": "420550" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3Nb1O9Rb1", "id": { "name": "ICSD #", "value": "10382" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O7Rb2", "id": { "name": "ICSD #", "value": "15033" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2K2O7", "id": { "name": "ICSD #", "value": "280204" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga2O4Zn1", "id": { "name": "ICSD #", "value": "81112" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2K2O7", "id": { "name": "ICSD #", "value": "166635" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2Na1O6V1", "id": { "name": "ICSD #", "value": "99742" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Nb1O3", "id": { "name": "ICSD #", "value": "55649" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O7Rb2", "id": { "name": "ICSD #", "value": "409745" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2K3Na1O8", "id": { "name": "ICSD #", "value": "68464" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2K3Na1O8", "id": { "name": "ICSD #", "value": "74558" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd3Na2O10Si3", "id": { "name": "ICSD #", "value": "28416" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O2Zn1", "id": { "name": "ICSD #", "value": "25812" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge4Na4O13Sc2", "id": { "name": "ICSD #", "value": "166629" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zn2", "id": { "name": "ICSD #", "value": "167189" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cr2O7", "id": { "name": "ICSD #", "value": "30549" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3Na4O12Zr2", "id": { "name": "ICSD #", "value": "20189" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V2", "id": { "name": "ICSD #", "value": "156053" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1K2O4", "id": { "name": "ICSD #", "value": "2828" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Nb2O7", "id": { "name": "ICSD #", "value": "168999" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na5Nb1O5", "id": { "name": "ICSD #", "value": "24819" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Na4O10Si3", "id": { "name": "ICSD #", "value": "20185" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2Na2O7Zr1", "id": { "name": "ICSD #", "value": "20402" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V2", "id": { "name": "ICSD #", "value": "59961" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O4Rb2", "id": { "name": "ICSD #", "value": "30224" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Nb2O7", "id": { "name": "ICSD #", "value": "75603" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zn2", "id": { "name": "ICSD #", "value": "167192" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In2O5Ti1", "id": { "name": "ICSD #", "value": "74316" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Na1Nb1O5", "id": { "name": "ICSD #", "value": "39209" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg1O3Ti1", "id": { "name": "ICSD #", "value": "19005" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Nb2O7", "id": { "name": "ICSD #", "value": "169000" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd4K1O12V3", "id": { "name": "ICSD #", "value": "807" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Na1O4V1", "id": { "name": "ICSD #", "value": "28120" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Nb2O7", "id": { "name": "ICSD #", "value": "161923" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2O7Sr2Zn1", "id": { "name": "ICSD #", "value": "420521" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Sr1Zn1", "id": { "name": "ICSD #", "value": "25556" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Al1O2", "id": { "name": "ICSD #", "value": "160643" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge2Na1O6Sc1", "id": { "name": "ICSD #", "value": "22503" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge3Hf2Na4O12", "id": { "name": "ICSD #", "value": "65807" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O4Si1Zn1", "id": { "name": "ICSD #", "value": "83312" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zn2", "id": { "name": "ICSD #", "value": "9147" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zn2", "id": { "name": "ICSD #", "value": "167193" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K6O7Ti2", "id": { "name": "ICSD #", "value": "67397" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3O4V1", "id": { "name": "ICSD #", "value": "108936" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga4O8Ti1", "id": { "name": "ICSD #", "value": "155638" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Cd3O12Si3", "id": { "name": "ICSD #", "value": "27384" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O9Zn4", "id": { "name": "ICSD #", "value": "98563" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O6V2", "id": { "name": "ICSD #", "value": "20556" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Nb1O3", "id": { "name": "ICSD #", "value": "9535" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O7V2Zn1", "id": { "name": "ICSD #", "value": "153966" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga5Na1O12Ti2", "id": { "name": "ICSD #", "value": "108816" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O3V1", "id": { "name": "ICSD #", "value": "63480" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O12Sr1V4", "id": { "name": "ICSD #", "value": "155419" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Nb1O3", "id": { "name": "ICSD #", "value": "9534" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1O3Y1", "id": { "name": "ICSD #", "value": "1999" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Nb1O3", "id": { "name": "ICSD #", "value": "9533" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Ti1", "id": { "name": "ICSD #", "value": "166436" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O12Rb2Sr1V4", "id": { "name": "ICSD #", "value": "155421" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O7Si1Ti1Zn2", "id": { "name": "ICSD #", "value": "23023" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O6V2", "id": { "name": "ICSD #", "value": "80938" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Nb1O3", "id": { "name": "ICSD #", "value": "14363" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O7V2", "id": { "name": "ICSD #", "value": "2321" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Nb4O11", "id": { "name": "ICSD #", "value": "180731" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Nb4O11", "id": { "name": "ICSD #", "value": "166952" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb12O29", "id": { "name": "ICSD #", "value": "93110" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Nb4O11", "id": { "name": "ICSD #", "value": "180732" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Nb4O11", "id": { "name": "ICSD #", "value": "180733" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O6V2", "id": { "name": "ICSD #", "value": "166516" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O4Si1Zn1", "id": { "name": "ICSD #", "value": "73777" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sr1V2Zn1", "id": { "name": "ICSD #", "value": "40312" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O3Ti1", "id": { "name": "ICSD #", "value": "62150" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O3Ti1", "id": { "name": "ICSD #", "value": "262710" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O3Ti1", "id": { "name": "ICSD #", "value": "62151" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Co1O7Si2", "id": { "name": "ICSD #", "value": "411224" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga5O12Y3", "id": { "name": "ICSD #", "value": "80148" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Si1Zn1", "id": { "name": "ICSD #", "value": "1860" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Mg1O7V2", "id": { "name": "ICSD #", "value": "202823" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Mg1O7V2", "id": { "name": "ICSD #", "value": "165102" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1Nb1O4", "id": { "name": "ICSD #", "value": "100695" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Si1Zn1", "id": { "name": "ICSD #", "value": "167186" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O6Si2Zn1", "id": { "name": "ICSD #", "value": "83427" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O4Zr1", "id": { "name": "ICSD #", "value": "29262" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O7Si2Zn2", "id": { "name": "ICSD #", "value": "88589" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Ti1", "id": { "name": "ICSD #", "value": "166438" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7V2Zr1", "id": { "name": "ICSD #", "value": "84884" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3O13V4", "id": { "name": "ICSD #", "value": "202426" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O6Si2Zn1", "id": { "name": "ICSD #", "value": "16160" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Nb2O11V2", "id": { "name": "ICSD #", "value": "165097" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Ti1", "id": { "name": "ICSD #", "value": "166437" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O8V2Zn1", "id": { "name": "ICSD #", "value": "414009" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4Nb6O17", "id": { "name": "ICSD #", "value": "35030" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si1Ti1", "id": { "name": "ICSD #", "value": "82153" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O3Ti1", "id": { "name": "ICSD #", "value": "262708" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O7V2", "id": { "name": "ICSD #", "value": "93603" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ca1O7V2", "id": { "name": "ICSD #", "value": "80810" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3Nb3O13Si2", "id": { "name": "ICSD #", "value": "79734" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1O2Sc1", "id": { "name": "ICSD #", "value": "95669" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Na1O4V1", "id": { "name": "ICSD #", "value": "28121" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Si3Ti1", "id": { "name": "ICSD #", "value": "412920" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1Nb1O4", "id": { "name": "ICSD #", "value": "18187" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ge1O5Zr1", "id": { "name": "ICSD #", "value": "154327" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "27971" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O5Y2Zn1", "id": { "name": "ICSD #", "value": "87082" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sr2Ti1", "id": { "name": "ICSD #", "value": "20293" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sr3Ti2", "id": { "name": "ICSD #", "value": "34629" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4V1Y1", "id": { "name": "ICSD #", "value": "246711" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O8Sr3V2", "id": { "name": "ICSD #", "value": "73258" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O4Si1Y1", "id": { "name": "ICSD #", "value": "20161" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Nb2O6", "id": { "name": "ICSD #", "value": "39272" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "100799" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O5Ti2", "id": { "name": "ICSD #", "value": "36097" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "55221" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "164386" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4V1Y1", "id": { "name": "ICSD #", "value": "246709" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "31887" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Ti1", "id": { "name": "ICSD #", "value": "27969" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O12Si3Zr2", "id": { "name": "ICSD #", "value": "20340" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O12Si3Zr2", "id": { "name": "ICSD #", "value": "15546" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O5Sc2", "id": { "name": "ICSD #", "value": "4120" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O2", "id": { "name": "ICSD #", "value": "35181" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O7Ti3", "id": { "name": "ICSD #", "value": "15463" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O15Si6Ti1", "id": { "name": "ICSD #", "value": "93569" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Nb2O9Sr1", "id": { "name": "ICSD #", "value": "24390" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O12Ti5", "id": { "name": "ICSD #", "value": "170677" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Sr1Ti2", "id": { "name": "ICSD #", "value": "97007" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O6Si2Zn1", "id": { "name": "ICSD #", "value": "168048" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O10Sr4Ti3", "id": { "name": "ICSD #", "value": "34630" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O10Si4Zn1", "id": { "name": "ICSD #", "value": "68499" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Na2O14\nSi4Ti2", "id": { "name": "ICSD #", "value": "60411" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O15Rb2Si6Ti1", "id": { "name": "ICSD #", "value": "93568" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O5Si1Zr1", "id": { "name": "ICSD #", "value": "20101" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O11Si4Ti1", "id": { "name": "ICSD #", "value": "16899" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1O12Rb2\nSi4Y1", "id": { "name": "ICSD #", "value": "173279" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O6Si1Ti1", "id": { "name": "ICSD #", "value": "83455" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Nb1O8Sr4", "id": { "name": "ICSD #", "value": "419363" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Ti1", "id": { "name": "ICSD #", "value": "162924" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O26Si8Ti4", "id": { "name": "ICSD #", "value": "166625" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Ti1", "id": { "name": "ICSD #", "value": "182763" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "93098" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "202243" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na4O13Sc2Si4", "id": { "name": "ICSD #", "value": "200808" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Ti1", "id": { "name": "ICSD #", "value": "182248" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O7Si2Zr1", "id": { "name": "ICSD #", "value": "24866" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O15Si6Ti1", "id": { "name": "ICSD #", "value": "51313" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Ti1", "id": { "name": "ICSD #", "value": "153174" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Ti1", "id": { "name": "ICSD #", "value": "31864" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Ti1", "id": { "name": "ICSD #", "value": "180956" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O19Ti9", "id": { "name": "ICSD #", "value": "62766" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Ti1", "id": { "name": "ICSD #", "value": "71915" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Ti1", "id": { "name": "ICSD #", "value": "27045" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Ti1", "id": { "name": "ICSD #", "value": "184455" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Ge1O5Y1", "id": { "name": "ICSD #", "value": "32744" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O9Sr4", "id": { "name": "ICSD #", "value": "79217" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Nb2O9Sr1", "id": { "name": "ICSD #", "value": "37161" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O5Ti2", "id": { "name": "ICSD #", "value": "157775" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O5Ti2", "id": { "name": "ICSD #", "value": "153286" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O5Ti2", "id": { "name": "ICSD #", "value": "281548" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O13Rb2Ti6", "id": { "name": "ICSD #", "value": "23878" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O8Si2Ti1", "id": { "name": "ICSD #", "value": "34453" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O8Si3Zn1", "id": { "name": "ICSD #", "value": "409286" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O15Si6Ti1", "id": { "name": "ICSD #", "value": "46012" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O23Rb4Si8", "id": { "name": "ICSD #", "value": "281064" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O13Ti6", "id": { "name": "ICSD #", "value": "25712" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O7Ti2", "id": { "name": "ICSD #", "value": "86241" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Na1O7Sc1Si2", "id": { "name": "ICSD #", "value": "166998" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Ti1", "id": { "name": "ICSD #", "value": "38212" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O19Si8Zn2", "id": { "name": "ICSD #", "value": "68904" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Mg1Nb2O9", "id": { "name": "ICSD #", "value": "240277" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "167958" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O6Si2Y1", "id": { "name": "ICSD #", "value": "171255" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "41493" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba4O30Ti13", "id": { "name": "ICSD #", "value": "300032" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O12Sc2Si3", "id": { "name": "ICSD #", "value": "27389" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O13Ti6", "id": { "name": "ICSD #", "value": "23877" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "657748" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Ti1", "id": { "name": "ICSD #", "value": "162923" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "36411" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1Nb2O6", "id": { "name": "ICSD #", "value": "85008" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O3Zr1", "id": { "name": "ICSD #", "value": "16264" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O9Rb1Sc1Si3", "id": { "name": "ICSD #", "value": "166999" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1K1O7Si2Y1", "id": { "name": "ICSD #", "value": "163665" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Si3Zr1", "id": { "name": "ICSD #", "value": "200082" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O4Ti1Y1", "id": { "name": "ICSD #", "value": "81538" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O14Si4Sr2Ti2", "id": { "name": "ICSD #", "value": "83362" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba9O24Sc2Si6", "id": { "name": "ICSD #", "value": "75175" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O13Ti6", "id": { "name": "ICSD #", "value": "2922" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Si3Zr1", "id": { "name": "ICSD #", "value": "56898" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Na2O15Si6Y1", "id": { "name": "ICSD #", "value": "97289" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O11Ti5", "id": { "name": "ICSD #", "value": "26174" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Si3Zr1", "id": { "name": "ICSD #", "value": "90684" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Fe1O6Si2", "id": { "name": "ICSD #", "value": "83437" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O5Ti2", "id": { "name": "ICSD #", "value": "162369" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "202765" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O6Si2Ti1", "id": { "name": "ICSD #", "value": "166310" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O4Ti1", "id": { "name": "ICSD #", "value": "15450" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O6Si2Y1", "id": { "name": "ICSD #", "value": "245656" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O6Si2Ti1", "id": { "name": "ICSD #", "value": "281612" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "41056" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Nb1O4", "id": { "name": "ICSD #", "value": "24078" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na3O15Si6Y1", "id": { "name": "ICSD #", "value": "75582" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O9Ti4", "id": { "name": "ICSD #", "value": "31783" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Rb1Sc1", "id": { "name": "ICSD #", "value": "31959" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O21Si6Sr7Zr1", "id": { "name": "ICSD #", "value": "75590" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Ti1", "id": { "name": "ICSD #", "value": "154035" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O7Si2Zr1", "id": { "name": "ICSD #", "value": "20100" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ga1O6Y3", "id": { "name": "ICSD #", "value": "155086" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba6O17Ti4Y2", "id": { "name": "ICSD #", "value": "96630" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Rb1Sc1", "id": { "name": "ICSD #", "value": "1270" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Rb1Sc1", "id": { "name": "ICSD #", "value": "31960" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al5Na1O12Ti2", "id": { "name": "ICSD #", "value": "15346" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O10Si3Sr1Y2", "id": { "name": "ICSD #", "value": "167613" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O11Si4Zr1", "id": { "name": "ICSD #", "value": "6267" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O5Ti1", "id": { "name": "ICSD #", "value": "27681" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Y2", "id": { "name": "ICSD #", "value": "28004" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1Si1Zr1", "id": { "name": "ICSD #", "value": "25731" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3Ti1", "id": { "name": "ICSD #", "value": "169652" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O7Si2Zr1", "id": { "name": "ICSD #", "value": "203131" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O4Y1", "id": { "name": "ICSD #", "value": "20335" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Sr1Zr1", "id": { "name": "ICSD #", "value": "75272" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O10Si3Y2", "id": { "name": "ICSD #", "value": "240470" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O10Sc2Si3", "id": { "name": "ICSD #", "value": "167617" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Rb1Y1", "id": { "name": "ICSD #", "value": "49651" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3O9Si2Zr1", "id": { "name": "ICSD #", "value": "79453" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zr1", "id": { "name": "ICSD #", "value": "98570" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O6Sc1Si2", "id": { "name": "ICSD #", "value": "74553" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Y2", "id": { "name": "ICSD #", "value": "33721" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Y2", "id": { "name": "ICSD #", "value": "74778" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Y2", "id": { "name": "ICSD #", "value": "281313" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Hf1O9Si3", "id": { "name": "ICSD #", "value": "183835" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1O2Sc1", "id": { "name": "ICSD #", "value": "34958" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sc2Si2", "id": { "name": "ICSD #", "value": "16214" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O20Sr1Ti11", "id": { "name": "ICSD #", "value": "71299" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Y2", "id": { "name": "ICSD #", "value": "164148" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1O2Y1", "id": { "name": "ICSD #", "value": "49650" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "0.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sc2Si2", "id": { "name": "ICSD #", "value": "75925" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Ti2Y2", "id": { "name": "ICSD #", "value": "160111" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O4Ti2", "id": { "name": "ICSD #", "value": "184695" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O12Si4Zr1", "id": { "name": "ICSD #", "value": "73801" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Y2", "id": { "name": "ICSD #", "value": "28212" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Si1Zr1", "id": { "name": "ICSD #", "value": "69644" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O5Zr2", "id": { "name": "ICSD #", "value": "18301" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O4Zr1", "id": { "name": "ICSD #", "value": "39707" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1O8Zr3", "id": { "name": "ICSD #", "value": "29263" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Hf1O9Si2", "id": { "name": "ICSD #", "value": "79452" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1O3Y1", "id": { "name": "ICSD #", "value": "27100" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Y2", "id": { "name": "ICSD #", "value": "416573" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3O9Y4", "id": { "name": "ICSD #", "value": "87118" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O4Ti2", "id": { "name": "ICSD #", "value": "51183" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sc2Si2", "id": { "name": "ICSD #", "value": "1457" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Si1Y2", "id": { "name": "ICSD #", "value": "27003" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Ti2", "id": { "name": "ICSD #", "value": "647544" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Si1Y2", "id": { "name": "ICSD #", "value": "153076" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O2Sc1", "id": { "name": "ICSD #", "value": "25729" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O12Zr5", "id": { "name": "ICSD #", "value": "14024" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sr3Zr2", "id": { "name": "ICSD #", "value": "23731" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Zr1", "id": { "name": "ICSD #", "value": "29003" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Ti1Y2", "id": { "name": "ICSD #", "value": "34692" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O2Y1", "id": { "name": "ICSD #", "value": "2740" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al3O12Sc2Y3", "id": { "name": "ICSD #", "value": "67055" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2O9Y4", "id": { "name": "ICSD #", "value": "80041" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf5K4O12", "id": { "name": "ICSD #", "value": "180186" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Zr1", "id": { "name": "ICSD #", "value": "97462" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O4Y2", "id": { "name": "ICSD #", "value": "78483" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O4Si1", "id": { "name": "ICSD #", "value": "59111" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf2K2O5", "id": { "name": "ICSD #", "value": "180185" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O4Sc2", "id": { "name": "ICSD #", "value": "16886" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al5O12Y3", "id": { "name": "ICSD #", "value": "74607" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Zr1", "id": { "name": "ICSD #", "value": "89355" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Y2Zr2", "id": { "name": "ICSD #", "value": "153818" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O4Sc2", "id": { "name": "ICSD #", "value": "201083" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Zr1", "id": { "name": "ICSD #", "value": "29153" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O4Sc2", "id": { "name": "ICSD #", "value": "35592" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Zr1", "id": { "name": "ICSD #", "value": "173398" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Zr1", "id": { "name": "ICSD #", "value": "41083" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sr1Zr1", "id": { "name": "ICSD #", "value": "89357" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Y2", "id": { "name": "ICSD #", "value": "181828" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Zr1", "id": { "name": "ICSD #", "value": "167889" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sr1Y2", "id": { "name": "ICSD #", "value": "25701" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "79914" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sc2", "id": { "name": "ICSD #", "value": "160218" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1O3Sc1", "id": { "name": "ICSD #", "value": "86931" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Y2", "id": { "name": "ICSD #", "value": "33648" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Y2", "id": { "name": "ICSD #", "value": "27772" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf2O7Y2", "id": { "name": "ICSD #", "value": "153819" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "161595" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sc2", "id": { "name": "ICSD #", "value": "160203" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "89384" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1O3Y1", "id": { "name": "ICSD #", "value": "83028" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O9Zr4", "id": { "name": "ICSD #", "value": "69168" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "164620" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "161594" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "173960" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "161597" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1O3Y1", "id": { "name": "ICSD #", "value": "167509" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "5.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sc2", "id": { "name": "ICSD #", "value": "33646" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Sc2", "id": { "name": "ICSD #", "value": "41264" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "161593" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "80050" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2O2Pd1", "id": { "name": "ICSD #", "value": "51499" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Pt1", "id": { "name": "ICSD #", "value": "30443" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3O4Pt2", "id": { "name": "ICSD #", "value": "14158" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O4Rh2", "id": { "name": "ICSD #", "value": "170598" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1O2Rb3", "id": { "name": "ICSD #", "value": "95831" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Ir1Na3O6", "id": { "name": "ICSD #", "value": "404507" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Cu1O2", "id": { "name": "ICSD #", "value": "93880" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Pt1", "id": { "name": "ICSD #", "value": "76431" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1K1O3", "id": { "name": "ICSD #", "value": "4200" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3Rh1", "id": { "name": "ICSD #", "value": "15520" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "2.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Pt1", "id": { "name": "ICSD #", "value": "24923" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2O3Sn1", "id": { "name": "ICSD #", "value": "89838" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1K4O4", "id": { "name": "ICSD #", "value": "47223" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Cu3O12Pt4", "id": { "name": "ICSD #", "value": "248230" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1O3Pd2", "id": { "name": "ICSD #", "value": "248051" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1Na4O4", "id": { "name": "ICSD #", "value": "67826" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1Na2O4Rb2", "id": { "name": "ICSD #", "value": "74913" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1O2Rh1", "id": { "name": "ICSD #", "value": "261561" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba9O24Rh8", "id": { "name": "ICSD #", "value": "280769" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1K2Na2O4", "id": { "name": "ICSD #", "value": "74912" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Na6O6", "id": { "name": "ICSD #", "value": "65237" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Rh2", "id": { "name": "ICSD #", "value": "9206" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Cu2O3", "id": { "name": "ICSD #", "value": "87609" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O3Pd1", "id": { "name": "ICSD #", "value": "202812" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Na3O4", "id": { "name": "ICSD #", "value": "415348" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Rh2", "id": { "name": "ICSD #", "value": "41534" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na1O2", "id": { "name": "ICSD #", "value": "15098" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Co1O2", "id": { "name": "ICSD #", "value": "180889" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Rh2", "id": { "name": "ICSD #", "value": "647369" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Ir1O6Sr1", "id": { "name": "ICSD #", "value": "74030" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O2Rb3", "id": { "name": "ICSD #", "value": "65446" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu7Na12O14", "id": { "name": "ICSD #", "value": "422749" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6Rh1Sr4", "id": { "name": "ICSD #", "value": "109297" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O2", "id": { "name": "ICSD #", "value": "78698" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu4Na7O8", "id": { "name": "ICSD #", "value": "422750" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cu3Na1O6", "id": { "name": "ICSD #", "value": "59589" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3Pt1", "id": { "name": "ICSD #", "value": "173278" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O3Pt1", "id": { "name": "ICSD #", "value": "25020" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1Ni1O2", "id": { "name": "ICSD #", "value": "85317" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1K5O4", "id": { "name": "ICSD #", "value": "415754" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Na5O4", "id": { "name": "ICSD #", "value": "14180" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3Ni1O2", "id": { "name": "ICSD #", "value": "262579" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2Na7O6Rb1", "id": { "name": "ICSD #", "value": "66006" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu4O3", "id": { "name": "ICSD #", "value": "77675" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2Na7O6", "id": { "name": "ICSD #", "value": "414127" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na4O4", "id": { "name": "ICSD #", "value": "89702" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6Pd1Sr4", "id": { "name": "ICSD #", "value": "88135" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Na4O3", "id": { "name": "ICSD #", "value": "10473" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Na4O3", "id": { "name": "ICSD #", "value": "85632" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O4Rh2", "id": { "name": "ICSD #", "value": "170597" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3Ni1O2", "id": { "name": "ICSD #", "value": "73216" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2Na9O7", "id": { "name": "ICSD #", "value": "99917" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2K6O7", "id": { "name": "ICSD #", "value": "6153" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Ir1O6Sr3", "id": { "name": "ICSD #", "value": "81904" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O2Rb3", "id": { "name": "ICSD #", "value": "94437" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Fe1O2", "id": { "name": "ICSD #", "value": "31919" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba15O27Pt6", "id": { "name": "ICSD #", "value": "51105" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2K4O5Rb2", "id": { "name": "ICSD #", "value": "33797" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir2O9Y1", "id": { "name": "ICSD #", "value": "16367" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1K3O4", "id": { "name": "ICSD #", "value": "65977" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2Ni1O2Rb1", "id": { "name": "ICSD #", "value": "73209" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1K1O2", "id": { "name": "ICSD #", "value": "15770" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O6Pt1Sr3", "id": { "name": "ICSD #", "value": "72721" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Rh2Zn1", "id": { "name": "ICSD #", "value": "647372" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O6Pt1Sr3", "id": { "name": "ICSD #", "value": "66347" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni4O8", "id": { "name": "ICSD #", "value": "20898" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Fe1O2", "id": { "name": "ICSD #", "value": "2786" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co4Na10O10", "id": { "name": "ICSD #", "value": "413025" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir2O9Y1", "id": { "name": "ICSD #", "value": "16365" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Na2Ni1O2", "id": { "name": "ICSD #", "value": "79878" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co7K4O14", "id": { "name": "ICSD #", "value": "152439" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Hg6O10", "id": { "name": "ICSD #", "value": "416209" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2Na6O6", "id": { "name": "ICSD #", "value": "99580" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Ca1O6Pd3", "id": { "name": "ICSD #", "value": "73082" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Co1O2", "id": { "name": "ICSD #", "value": "261608" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na2O4", "id": { "name": "ICSD #", "value": "50478" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Na1Ni3O6", "id": { "name": "ICSD #", "value": "73160" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2K2Na4O5", "id": { "name": "ICSD #", "value": "64678" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1Ni1O6Sr3", "id": { "name": "ICSD #", "value": "80285" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K3Na1O8", "id": { "name": "ICSD #", "value": "159909" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co6O11Sr1", "id": { "name": "ICSD #", "value": "152279" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K9O7", "id": { "name": "ICSD #", "value": "174311" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2O4Rb5", "id": { "name": "ICSD #", "value": "73191" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1K1Na4O4", "id": { "name": "ICSD #", "value": "174306" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O1", "id": { "name": "ICSD #", "value": "184626" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O1", "id": { "name": "ICSD #", "value": "92132" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O1", "id": { "name": "ICSD #", "value": "76670" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O1", "id": { "name": "ICSD #", "value": "76640" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "96085" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co4Na10O9", "id": { "name": "ICSD #", "value": "10499" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cu1O8Pt1Y2", "id": { "name": "ICSD #", "value": "62965" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1K1O2", "id": { "name": "ICSD #", "value": "4199" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Ir1O4", "id": { "name": "ICSD #", "value": "25500" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Na1Ni3O6", "id": { "name": "ICSD #", "value": "59588" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Cu3O12Sn4", "id": { "name": "ICSD #", "value": "184281" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Y2", "id": { "name": "ICSD #", "value": "160204" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Y2", "id": { "name": "ICSD #", "value": "160219" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Y2", "id": { "name": "ICSD #", "value": "647650" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "164736" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "88022" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "92091" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "86830" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "89383" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O3Sr1", "id": { "name": "ICSD #", "value": "161598" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "67004" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O2Zr1", "id": { "name": "ICSD #", "value": "92096" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O2", "id": { "name": "ICSD #", "value": "173968" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Hf7O16", "id": { "name": "ICSD #", "value": "4136" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Hf4O9", "id": { "name": "ICSD #", "value": "108957" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O2", "id": { "name": "ICSD #", "value": "53033" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O2", "id": { "name": "ICSD #", "value": "173966" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O2", "id": { "name": "ICSD #", "value": "57385" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hf1O2", "id": { "name": "ICSD #", "value": "71354" }, "condition": { "scalar": "Nonmagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "7.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Ir3O9", "id": { "name": "ICSD #", "value": "54725" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu5Na8O10", "id": { "name": "ICSD #", "value": "415349" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na5Ni1O4", "id": { "name": "ICSD #", "value": "1583" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K3O2", "id": { "name": "ICSD #", "value": "48180" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir2Na1O9", "id": { "name": "ICSD #", "value": "246359" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Ca1Ir1O6", "id": { "name": "ICSD #", "value": "74029" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O2", "id": { "name": "ICSD #", "value": "88720" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O1", "id": { "name": "ICSD #", "value": "43179" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir2Na1O9", "id": { "name": "ICSD #", "value": "246361" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O1", "id": { "name": "ICSD #", "value": "69757" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ir1O3", "id": { "name": "ICSD #", "value": "69720" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O2Pt1", "id": { "name": "ICSD #", "value": "25018" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O6Rh1Sr3", "id": { "name": "ICSD #", "value": "51800" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3Pd1Sr2", "id": { "name": "ICSD #", "value": "16536" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6Rh1Sr3Zn1", "id": { "name": "ICSD #", "value": "90285" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na2O3Pt1", "id": { "name": "ICSD #", "value": "25019" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "246664" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O8Pt3", "id": { "name": "ICSD #", "value": "65412" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K1Na2O2", "id": { "name": "ICSD #", "value": "47105" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir1Na1O6", "id": { "name": "ICSD #", "value": "405134" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ca1Ir2O9", "id": { "name": "ICSD #", "value": "246280" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir2Ni1O9", "id": { "name": "ICSD #", "value": "33530" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O7Rb8", "id": { "name": "ICSD #", "value": "174314" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O7Rb8", "id": { "name": "ICSD #", "value": "154370" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ir1O3", "id": { "name": "ICSD #", "value": "173850" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O6Pt3", "id": { "name": "ICSD #", "value": "35337" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1O3Sr1", "id": { "name": "ICSD #", "value": "16295" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir2O9Sr1", "id": { "name": "ICSD #", "value": "245254" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Ni1O2", "id": { "name": "ICSD #", "value": "21069" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na2O2", "id": { "name": "ICSD #", "value": "422751" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O4Rh2", "id": { "name": "ICSD #", "value": "109301" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O4Rh2", "id": { "name": "ICSD #", "value": "28954" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Co1O6Rh1", "id": { "name": "ICSD #", "value": "50809" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O2Rb2", "id": { "name": "ICSD #", "value": "66277" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cu3Na1O6", "id": { "name": "ICSD #", "value": "72328" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1K2O4", "id": { "name": "ICSD #", "value": "32756" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe4K14O13", "id": { "name": "ICSD #", "value": "67170" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1K3O2", "id": { "name": "ICSD #", "value": "73212" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.39", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K6O5", "id": { "name": "ICSD #", "value": "174312" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ir1O6Sr3", "id": { "name": "ICSD #", "value": "81899" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ir1O6Sr3", "id": { "name": "ICSD #", "value": "36628" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Na3O2", "id": { "name": "ICSD #", "value": "73211" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Fe1O2", "id": { "name": "ICSD #", "value": "31918" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni1O3", "id": { "name": "ICSD #", "value": "15761" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca4Ir1O6", "id": { "name": "ICSD #", "value": "280873" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O1", "id": { "name": "ICSD #", "value": "29082" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Mn1O4", "id": { "name": "ICSD #", "value": "30931" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1O6Sr3Zn1", "id": { "name": "ICSD #", "value": "81903" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O6Rb6", "id": { "name": "ICSD #", "value": "154371" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Hg6O9", "id": { "name": "ICSD #", "value": "416208" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2Na8O7", "id": { "name": "ICSD #", "value": "1557" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Hg2O4V1", "id": { "name": "ICSD #", "value": "82243" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Fe1O2", "id": { "name": "ICSD #", "value": "66546" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Cu1Ir1O6", "id": { "name": "ICSD #", "value": "73188" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.3", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K6O6", "id": { "name": "ICSD #", "value": "6149" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.72", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe5K17O16", "id": { "name": "ICSD #", "value": "415753" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1K2O2", "id": { "name": "ICSD #", "value": "74940" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe1O3", "id": { "name": "ICSD #", "value": "50869" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba8Co7O21", "id": { "name": "ICSD #", "value": "94831" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Mg1O3", "id": { "name": "ICSD #", "value": "4202" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Co10O17", "id": { "name": "ICSD #", "value": "240501" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O2Rh1", "id": { "name": "ICSD #", "value": "29214" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni1O3", "id": { "name": "ICSD #", "value": "175" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr3O8", "id": { "name": "ICSD #", "value": "155847" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "411019" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O1", "id": { "name": "ICSD #", "value": "43458" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "25754" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "3.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Hg1O4", "id": { "name": "ICSD #", "value": "2224" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na1O2", "id": { "name": "ICSD #", "value": "75588" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Co1O4", "id": { "name": "ICSD #", "value": "92321" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Fe2Ge4O13", "id": { "name": "ICSD #", "value": "240618" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "56878" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "411020" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "84176" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co5O15Sr6", "id": { "name": "ICSD #", "value": "155311" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Cu1O4", "id": { "name": "ICSD #", "value": "183216" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na3O3", "id": { "name": "ICSD #", "value": "171376" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "56702" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ir2Mg1O9", "id": { "name": "ICSD #", "value": "245251" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na3O3", "id": { "name": "ICSD #", "value": "413270" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2O3Rb2", "id": { "name": "ICSD #", "value": "95833" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1K2Na1O3", "id": { "name": "ICSD #", "value": "36380" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Hg1O7", "id": { "name": "ICSD #", "value": "416169" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O5Rb4", "id": { "name": "ICSD #", "value": "154291" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co4O12Sr5", "id": { "name": "ICSD #", "value": "88628" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Cu3Ge4O12", "id": { "name": "ICSD #", "value": "184279" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Co1O4", "id": { "name": "ICSD #", "value": "16234" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge1O3", "id": { "name": "ICSD #", "value": "16834" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu11O26V6", "id": { "name": "ICSD #", "value": "201626" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Mn3O8", "id": { "name": "ICSD #", "value": "971" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2O6Sr3", "id": { "name": "ICSD #", "value": "182288" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe6Na14O16", "id": { "name": "ICSD #", "value": "1118" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Cu1O4V1", "id": { "name": "ICSD #", "value": "419201" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Ni2O4", "id": { "name": "ICSD #", "value": "69508" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co10Ge3O16", "id": { "name": "ICSD #", "value": "79717" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe4O11Sr4", "id": { "name": "ICSD #", "value": "91064" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O2Sr1", "id": { "name": "ICSD #", "value": "36123" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu3O8V2", "id": { "name": "ICSD #", "value": "27310" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Ge1O3", "id": { "name": "ICSD #", "value": "26814" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O4Rb1", "id": { "name": "ICSD #", "value": "89507" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2Na4O5", "id": { "name": "ICSD #", "value": "1025" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cu1Ge2O7", "id": { "name": "ICSD #", "value": "86844" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Co4O7Y1", "id": { "name": "ICSD #", "value": "95745" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu3Ge5K2O14", "id": { "name": "ICSD #", "value": "410828" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1Mg1O6Sr2", "id": { "name": "ICSD #", "value": "77835" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co3O4", "id": { "name": "ICSD #", "value": "27497" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Fe1O4", "id": { "name": "ICSD #", "value": "281028" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co3O4", "id": { "name": "ICSD #", "value": "9362" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co3O4", "id": { "name": "ICSD #", "value": "63165" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Ge2O7Sr2", "id": { "name": "ICSD #", "value": "86843" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca3Co2O6", "id": { "name": "ICSD #", "value": "82174" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu3O8V2", "id": { "name": "ICSD #", "value": "27184" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O2Rb1", "id": { "name": "ICSD #", "value": "180531" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Ga1O7Sr2Y1", "id": { "name": "ICSD #", "value": "71263" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1O6Rh1Sr3", "id": { "name": "ICSD #", "value": "51138" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe5Na3O9", "id": { "name": "ICSD #", "value": "14353" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K4O5", "id": { "name": "ICSD #", "value": "154372" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Fe1K1O8", "id": { "name": "ICSD #", "value": "34472" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe18O27", "id": { "name": "ICSD #", "value": "29062" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe12O19Sr1", "id": { "name": "ICSD #", "value": "69023" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2O5Y2", "id": { "name": "ICSD #", "value": "51445" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K6O8Si2", "id": { "name": "ICSD #", "value": "85404" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K2O4", "id": { "name": "ICSD #", "value": "94467" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K3O4", "id": { "name": "ICSD #", "value": "94465" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Ge2Na1O6", "id": { "name": "ICSD #", "value": "28024" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Mn1Na1O2", "id": { "name": "ICSD #", "value": "61403" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Ge1O3", "id": { "name": "ICSD #", "value": "89789" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Cr2K1O7", "id": { "name": "ICSD #", "value": "62783" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O6Rb6", "id": { "name": "ICSD #", "value": "245999" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na2O4", "id": { "name": "ICSD #", "value": "39504" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr8O21", "id": { "name": "ICSD #", "value": "155849" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O3Sn1", "id": { "name": "ICSD #", "value": "29203" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Mn1O4", "id": { "name": "ICSD #", "value": "22245" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Co2O5Y1", "id": { "name": "ICSD #", "value": "171435" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu5K1O13V3", "id": { "name": "ICSD #", "value": "400802" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2O2Sr1", "id": { "name": "ICSD #", "value": "25002" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O3Sr1", "id": { "name": "ICSD #", "value": "108896" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Ni1O4", "id": { "name": "ICSD #", "value": "23493" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Au1Cr3O8", "id": { "name": "ICSD #", "value": "155508" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Cu1O4", "id": { "name": "ICSD #", "value": "16708" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Ba1Cu1O8V2", "id": { "name": "ICSD #", "value": "422132" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Cu1O4", "id": { "name": "ICSD #", "value": "84378" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Cu1O4", "id": { "name": "ICSD #", "value": "59266" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe6O13Sr4", "id": { "name": "ICSD #", "value": "63621" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni1O2", "id": { "name": "ICSD #", "value": "30660" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O6Sr3", "id": { "name": "ICSD #", "value": "74434" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Cu1O4", "id": { "name": "ICSD #", "value": "246081" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Cr3O8", "id": { "name": "ICSD #", "value": "155507" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr3K2O10", "id": { "name": "ICSD #", "value": "8175" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Fe6O11", "id": { "name": "ICSD #", "value": "10103" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Ge4O13Sc2", "id": { "name": "ICSD #", "value": "99603" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Fe1O8Rb1", "id": { "name": "ICSD #", "value": "23473" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Cr1O2", "id": { "name": "ICSD #", "value": "25624" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ge1Mn2O4", "id": { "name": "ICSD #", "value": "22046" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O2", "id": { "name": "ICSD #", "value": "643186" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Hg1O4", "id": { "name": "ICSD #", "value": "245275" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu5Na2O14Si4", "id": { "name": "ICSD #", "value": "416179" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2Mg1O4", "id": { "name": "ICSD #", "value": "94080" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.05", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu4K1Mg1\nO13V3", "id": { "name": "ICSD #", "value": "67816" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na2O2", "id": { "name": "ICSD #", "value": "419587" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O7Rb4Si2", "id": { "name": "ICSD #", "value": "85405" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.32", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O3Y1", "id": { "name": "ICSD #", "value": "155837" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2Co1O3", "id": { "name": "ICSD #", "value": "95439" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na1O2", "id": { "name": "ICSD #", "value": "33774" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Ni1O3", "id": { "name": "ICSD #", "value": "31853" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na1O2", "id": { "name": "ICSD #", "value": "33771" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Mg1O8V2", "id": { "name": "ICSD #", "value": "404852" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Na2O7", "id": { "name": "ICSD #", "value": "2534" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cr1O3", "id": { "name": "ICSD #", "value": "35459" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2O5Y2", "id": { "name": "ICSD #", "value": "67119" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu3Fe4O24V6", "id": { "name": "ICSD #", "value": "67999" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cr1O3", "id": { "name": "ICSD #", "value": "32524" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Cr1O4", "id": { "name": "ICSD #", "value": "23492" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe4O7", "id": { "name": "ICSD #", "value": "2529" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd18O38V8", "id": { "name": "ICSD #", "value": "421347" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Mn1O3", "id": { "name": "ICSD #", "value": "31854" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Ge2Na1O6", "id": { "name": "ICSD #", "value": "174433" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu2O8V2", "id": { "name": "ICSD #", "value": "33804" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6Pt1Sr3Zn1", "id": { "name": "ICSD #", "value": "280519" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe1K1O3", "id": { "name": "ICSD #", "value": "412877" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Ge2O7Y1", "id": { "name": "ICSD #", "value": "95935" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr3Cu1O8", "id": { "name": "ICSD #", "value": "155506" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2Na2O3", "id": { "name": "ICSD #", "value": "409981" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2O3Ti1", "id": { "name": "ICSD #", "value": "84970" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2O11V4", "id": { "name": "ICSD #", "value": "93453" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O5Sr3", "id": { "name": "ICSD #", "value": "261512" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Ga1O3", "id": { "name": "ICSD #", "value": "35079" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr5O12", "id": { "name": "ICSD #", "value": "24299" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2Mn3O8", "id": { "name": "ICSD #", "value": "1979" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3V16", "id": { "name": "ICSD #", "value": "77707" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-0.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe4O16Si2Sn7", "id": { "name": "ICSD #", "value": "407506" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2K1Mg2\nO12V3", "id": { "name": "ICSD #", "value": "73194" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2Ni1O4", "id": { "name": "ICSD #", "value": "201398" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1K3O4", "id": { "name": "ICSD #", "value": "108934" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O5Sr3", "id": { "name": "ICSD #", "value": "420235" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr3O8Rb1", "id": { "name": "ICSD #", "value": "82622" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr3K1O8", "id": { "name": "ICSD #", "value": "246524" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Mn2O3", "id": { "name": "ICSD #", "value": "61038" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Na2O4", "id": { "name": "ICSD #", "value": "76001" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O2", "id": { "name": "ICSD #", "value": "150462" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O7Sr1", "id": { "name": "ICSD #", "value": "28411" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cr1O3", "id": { "name": "ICSD #", "value": "35029" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu1Na2O8V2", "id": { "name": "ICSD #", "value": "72364" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Ni1O4", "id": { "name": "ICSD #", "value": "30662" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Nb1O4", "id": { "name": "ICSD #", "value": "16377" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1O3V1", "id": { "name": "ICSD #", "value": "50645" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu6O18Si6", "id": { "name": "ICSD #", "value": "65955" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3Mn1O4", "id": { "name": "ICSD #", "value": "108935" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2Mn3O8", "id": { "name": "ICSD #", "value": "16957" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe2O4", "id": { "name": "ICSD #", "value": "171001" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O4Sr2", "id": { "name": "ICSD #", "value": "245595" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.78", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu3Na2O12Si4", "id": { "name": "ICSD #", "value": "169" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn8O16Rb11", "id": { "name": "ICSD #", "value": "420662" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O4V1", "id": { "name": "ICSD #", "value": "82161" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Na2O4", "id": { "name": "ICSD #", "value": "159511" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1O3V1", "id": { "name": "ICSD #", "value": "82079" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2Ni4O9", "id": { "name": "ICSD #", "value": "60102" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O2", "id": { "name": "ICSD #", "value": "171866" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2Ni4O9", "id": { "name": "ICSD #", "value": "246598" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O6Sc1Sr3", "id": { "name": "ICSD #", "value": "81659" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.89", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na1O4Rb2", "id": { "name": "ICSD #", "value": "170771" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.82", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Mn1Na1O4", "id": { "name": "ICSD #", "value": "71623" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2Mg1O4", "id": { "name": "ICSD #", "value": "24493" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O2", "id": { "name": "ICSD #", "value": "20227" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O4V1", "id": { "name": "ICSD #", "value": "10329" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O5Sr2", "id": { "name": "ICSD #", "value": "51319" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Ni1O4", "id": { "name": "ICSD #", "value": "280061" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1Mg1O6Sr3", "id": { "name": "ICSD #", "value": "84737" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ir1O6Sc1Sr2", "id": { "name": "ICSD #", "value": "88152" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu2O7Si2", "id": { "name": "ICSD #", "value": "68495" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Ge2O7Sr2", "id": { "name": "ICSD #", "value": "262398" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe2O5Y1", "id": { "name": "ICSD #", "value": "164176" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn5O12Si3", "id": { "name": "ICSD #", "value": "27382" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe5O12Si3", "id": { "name": "ICSD #", "value": "77434" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe4O8Sr1", "id": { "name": "ICSD #", "value": "2536" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.23", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1Mn2O4", "id": { "name": "ICSD #", "value": "24258" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Ni1O4", "id": { "name": "ICSD #", "value": "280062" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cu1O7Si2", "id": { "name": "ICSD #", "value": "20905" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3Na2O7", "id": { "name": "ICSD #", "value": "61050" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.92", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu3O4V1", "id": { "name": "ICSD #", "value": "418372" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2O4Si1", "id": { "name": "ICSD #", "value": "859" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe4O7Y1", "id": { "name": "ICSD #", "value": "262841" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Nb1O3", "id": { "name": "ICSD #", "value": "55647" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe4O8Sr1", "id": { "name": "ICSD #", "value": "37011" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni2O4Si1", "id": { "name": "ICSD #", "value": "40993" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O5Ti1", "id": { "name": "ICSD #", "value": "36183" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Fe1Ge2O7", "id": { "name": "ICSD #", "value": "22358" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.4", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe2O4", "id": { "name": "ICSD #", "value": "2769" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2O5Sc2", "id": { "name": "ICSD #", "value": "100090" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Nb2O6", "id": { "name": "ICSD #", "value": "74424" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe4O7Y1", "id": { "name": "ICSD #", "value": "262842" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe5O12Y3", "id": { "name": "ICSD #", "value": "2012" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Nb2O6", "id": { "name": "ICSD #", "value": "81046" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O2Rb1", "id": { "name": "ICSD #", "value": "419244" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O13V4", "id": { "name": "ICSD #", "value": "83589" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni2O4Si1", "id": { "name": "ICSD #", "value": "202376" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Ni1O4", "id": { "name": "ICSD #", "value": "37023" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2Na4O5", "id": { "name": "ICSD #", "value": "23345" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cu1O7Si2", "id": { "name": "ICSD #", "value": "97762" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O3V1", "id": { "name": "ICSD #", "value": "19046" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Fe1O2", "id": { "name": "ICSD #", "value": "246244" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7V2Zn2", "id": { "name": "ICSD #", "value": "250002" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na1O6Si2", "id": { "name": "ICSD #", "value": "62513" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2Mg1O4", "id": { "name": "ICSD #", "value": "157694" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe2O5Y1", "id": { "name": "ICSD #", "value": "281202" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Ni1O4", "id": { "name": "ICSD #", "value": "31298" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7V3", "id": { "name": "ICSD #", "value": "2338" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O3V1", "id": { "name": "ICSD #", "value": "9414" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu1O7V2", "id": { "name": "ICSD #", "value": "40839" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O5Ti1", "id": { "name": "ICSD #", "value": "83741" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd2O7V2", "id": { "name": "ICSD #", "value": "62081" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.06", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O5Sr2", "id": { "name": "ICSD #", "value": "90184" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn5O8V1", "id": { "name": "ICSD #", "value": "262806" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1K1O7V2", "id": { "name": "ICSD #", "value": "245133" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O8V3Zn1", "id": { "name": "ICSD #", "value": "9268" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O7Rb1V2", "id": { "name": "ICSD #", "value": "245134" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.37", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Mn1O4V1", "id": { "name": "ICSD #", "value": "170136" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Co1O5Y2", "id": { "name": "ICSD #", "value": "85061" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2O9V3", "id": { "name": "ICSD #", "value": "404713" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Cr2O4", "id": { "name": "ICSD #", "value": "61612" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni2O8V2", "id": { "name": "ICSD #", "value": "96087" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.28", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O4Y1", "id": { "name": "ICSD #", "value": "157933" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O8Sr3", "id": { "name": "ICSD #", "value": "85055" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K4O7V2", "id": { "name": "ICSD #", "value": "250388" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.4", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2Ba1Mn1\nO8V2", "id": { "name": "ICSD #", "value": "408193" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O8V3", "id": { "name": "ICSD #", "value": "80299" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Mn2O3", "id": { "name": "ICSD #", "value": "10038" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Cr2O8", "id": { "name": "ICSD #", "value": "159409" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na9O35V14", "id": { "name": "ICSD #", "value": "50667" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn4O15Sr7", "id": { "name": "ICSD #", "value": "72332" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O7Sn2", "id": { "name": "ICSD #", "value": "163817" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn5O8V1", "id": { "name": "ICSD #", "value": "262807" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.18", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cu2O12Si4", "id": { "name": "ICSD #", "value": "71535" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O3Sr1", "id": { "name": "ICSD #", "value": "157936" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1K4O18V6", "id": { "name": "ICSD #", "value": "164865" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Na1O6V2", "id": { "name": "ICSD #", "value": "2199" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn4O13Sr7", "id": { "name": "ICSD #", "value": "160291" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O5V2", "id": { "name": "ICSD #", "value": "92955" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Na1O6V2", "id": { "name": "ICSD #", "value": "82856" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O5V2", "id": { "name": "ICSD #", "value": "95438" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Na1O2", "id": { "name": "ICSD #", "value": "24595" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K2O10Si4", "id": { "name": "ICSD #", "value": "79549" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na2O10Si4", "id": { "name": "ICSD #", "value": "905" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O3Ti1", "id": { "name": "ICSD #", "value": "33856" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cd1O7V2", "id": { "name": "ICSD #", "value": "80811" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2Mn5O21Sr9", "id": { "name": "ICSD #", "value": "168196" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Co2O8V2", "id": { "name": "ICSD #", "value": "60580" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O6V2", "id": { "name": "ICSD #", "value": "10391" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O5V2", "id": { "name": "ICSD #", "value": "89412" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O6Sr1V2", "id": { "name": "ICSD #", "value": "65928" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3O8V3", "id": { "name": "ICSD #", "value": "100782" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Nb1O6Sr2", "id": { "name": "ICSD #", "value": "181751" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O4V1", "id": { "name": "ICSD #", "value": "202755" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O5V2", "id": { "name": "ICSD #", "value": "1898" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Mn2O14\nSi4Sr2", "id": { "name": "ICSD #", "value": "39593" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Nb2O9Sr3", "id": { "name": "ICSD #", "value": "150434" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O12Sr1V4", "id": { "name": "ICSD #", "value": "155420" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Co1Nb2O9", "id": { "name": "ICSD #", "value": "150431" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O3V1", "id": { "name": "ICSD #", "value": "78168" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O4V1", "id": { "name": "ICSD #", "value": "79865" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Fe1O3", "id": { "name": "ICSD #", "value": "203203" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1K1Na1O10\nSi4", "id": { "name": "ICSD #", "value": "260174" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.66", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O6Si2V1", "id": { "name": "ICSD #", "value": "163128" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Mn1O4V1", "id": { "name": "ICSD #", "value": "158975" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1O11V6", "id": { "name": "ICSD #", "value": "71869" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.56", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O2Sc1", "id": { "name": "ICSD #", "value": "60847" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O7Rb2V2", "id": { "name": "ICSD #", "value": "417890" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Mn1O7V2", "id": { "name": "ICSD #", "value": "417892" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O11V6", "id": { "name": "ICSD #", "value": "196" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2Na2O7Si2", "id": { "name": "ICSD #", "value": "20534" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Co1O4Si1", "id": { "name": "ICSD #", "value": "73778" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Co2O7Si2", "id": { "name": "ICSD #", "value": "81473" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3Nb2O9Zn1", "id": { "name": "ICSD #", "value": "202666" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O1V1", "id": { "name": "ICSD #", "value": "647627" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.24", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O3Ti1", "id": { "name": "ICSD #", "value": "246514" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.55", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1Nb2O6", "id": { "name": "ICSD #", "value": "15854" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Nb2O8Zn2", "id": { "name": "ICSD #", "value": "202667" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O6Sn1", "id": { "name": "ICSD #", "value": "163815" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Ni1O6Si2", "id": { "name": "ICSD #", "value": "69381" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg2O4V1", "id": { "name": "ICSD #", "value": "76980" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na2O6Si2", "id": { "name": "ICSD #", "value": "166607" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1Nb1O6Sr3", "id": { "name": "ICSD #", "value": "418494" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Nb2O9Zn1", "id": { "name": "ICSD #", "value": "157044" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.01", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe5Na2O20\nSi6Ti1", "id": { "name": "ICSD #", "value": "15283" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O4V2", "id": { "name": "ICSD #", "value": "76979" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } } ] } }, { "sample": { "material": { "chemicalFormula": "Mn4Nb2O9", "id": { "name": "ICSD #", "value": "202550" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.5", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O6Sr2Zr1", "id": { "name": "ICSD #", "value": "164699" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O15V10", "id": { "name": "ICSD #", "value": "413302" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O3Si1", "id": { "name": "ICSD #", "value": "34342" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O18V13", "id": { "name": "ICSD #", "value": "51472" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O16V13", "id": { "name": "ICSD #", "value": "77708" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O3Ti1", "id": { "name": "ICSD #", "value": "153493" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn7O21Si7", "id": { "name": "ICSD #", "value": "90882" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba8O22V7", "id": { "name": "ICSD #", "value": "78035" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O9V4", "id": { "name": "ICSD #", "value": "2556" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O3Ti1", "id": { "name": "ICSD #", "value": "79278" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg3O12Si3V2", "id": { "name": "ICSD #", "value": "27372" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Fe1O6Ti2", "id": { "name": "ICSD #", "value": "79353" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O7Si2Sr2", "id": { "name": "ICSD #", "value": "261227" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O15V10", "id": { "name": "ICSD #", "value": "413301" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O4Sr1", "id": { "name": "ICSD #", "value": "6132" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4Sr2V1", "id": { "name": "ICSD #", "value": "80601" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sr1V3", "id": { "name": "ICSD #", "value": "77617" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Mn1Nb2O9", "id": { "name": "ICSD #", "value": "171479" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O3Si1", "id": { "name": "ICSD #", "value": "77579" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.68", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O18Sr1V13", "id": { "name": "ICSD #", "value": "97949" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.62", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Sr1V3", "id": { "name": "ICSD #", "value": "241179" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O5V2", "id": { "name": "ICSD #", "value": "82689" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O7Sr2", "id": { "name": "ICSD #", "value": "281135" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Cu1O2", "id": { "name": "ICSD #", "value": "32633" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O7Sr2", "id": { "name": "ICSD #", "value": "40803" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.21", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al1Cu1O2", "id": { "name": "ICSD #", "value": "95661" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb4O15Sr5", "id": { "name": "ICSD #", "value": "79218" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Fe3O12Si3", "id": { "name": "ICSD #", "value": "80674" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.7", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe4Mn3O24V6", "id": { "name": "ICSD #", "value": "280182" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni3O8V2", "id": { "name": "ICSD #", "value": "27287" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O5Sr2", "id": { "name": "ICSD #", "value": "90183" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.6", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2O5Ti1", "id": { "name": "ICSD #", "value": "24416" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.27", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Nb1O3", "id": { "name": "ICSD #", "value": "280359" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Nb1O3", "id": { "name": "ICSD #", "value": "182047" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.11", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na1O2", "id": { "name": "ICSD #", "value": "16271" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni1O6V2", "id": { "name": "ICSD #", "value": "33881" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba6Mn5O16", "id": { "name": "ICSD #", "value": "97017" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.53", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn4O7Si1", "id": { "name": "ICSD #", "value": "36273" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.29", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe4Mg3O24V6", "id": { "name": "ICSD #", "value": "157615" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe3Na1O12V3", "id": { "name": "ICSD #", "value": "401202" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na1O2", "id": { "name": "ICSD #", "value": "21028" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O4Zn1", "id": { "name": "ICSD #", "value": "39196" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.98", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2O4Si1", "id": { "name": "ICSD #", "value": "6248" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co4Nb2O9", "id": { "name": "ICSD #", "value": "172186" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Mg2O8V2", "id": { "name": "ICSD #", "value": "404851" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.3", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu2Na2O11Si4", "id": { "name": "ICSD #", "value": "240930" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O7Sr1V2", "id": { "name": "ICSD #", "value": "33852" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ni2O7V2", "id": { "name": "ICSD #", "value": "2358" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1K2O4Si1", "id": { "name": "ICSD #", "value": "83228" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Na2O8Si3", "id": { "name": "ICSD #", "value": "154124" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.57", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O14Rb3V5", "id": { "name": "ICSD #", "value": "420851" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.42", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Mn1O4Rb1", "id": { "name": "ICSD #", "value": "80640" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "In1O4V1", "id": { "name": "ICSD #", "value": "155162" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.17", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co3O8V2", "id": { "name": "ICSD #", "value": "2645" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.95", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Cu3O12Sc4", "id": { "name": "ICSD #", "value": "93522" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7V2Zn2", "id": { "name": "ICSD #", "value": "2886" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.16", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Mn1O4V1", "id": { "name": "ICSD #", "value": "246202" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-1.91", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3O10Sr4", "id": { "name": "ICSD #", "value": "40301" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2O4Si1", "id": { "name": "ICSD #", "value": "10156" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O6V2", "id": { "name": "ICSD #", "value": "46003" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O6V2", "id": { "name": "ICSD #", "value": "40849" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.13", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3O4", "id": { "name": "ICSD #", "value": "109250" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.08", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Na1O4Ti1", "id": { "name": "ICSD #", "value": "36090" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3O4", "id": { "name": "ICSD #", "value": "97867" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba4O10Pt1Ti2", "id": { "name": "ICSD #", "value": "27964" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.86", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3O10Sr4", "id": { "name": "ICSD #", "value": "81351" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag2O12Sr1V4", "id": { "name": "ICSD #", "value": "161371" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.22", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2Mg3O12Si3", "id": { "name": "ICSD #", "value": "66672" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg3Mn2O12Si3", "id": { "name": "ICSD #", "value": "27374" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu1O6Si2", "id": { "name": "ICSD #", "value": "247210" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba17O57Pt4\nY16Zn8", "id": { "name": "ICSD #", "value": "407064" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.93", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O8V2Zn3", "id": { "name": "ICSD #", "value": "23776" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O4Sr1", "id": { "name": "ICSD #", "value": "40922" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O7V2", "id": { "name": "ICSD #", "value": "81994" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O7V2", "id": { "name": "ICSD #", "value": "24321" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu1O6Si2", "id": { "name": "ICSD #", "value": "247211" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "4.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O4Y1", "id": { "name": "ICSD #", "value": "157934" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1Nb1O3", "id": { "name": "ICSD #", "value": "201899" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.19", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Mn2O15\nSi4Zn4", "id": { "name": "ICSD #", "value": "20121" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu1O6Si2", "id": { "name": "ICSD #", "value": "247215" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O18Rb4V6", "id": { "name": "ICSD #", "value": "164866" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.52", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O3Sr1", "id": { "name": "ICSD #", "value": "157935" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.49", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co2O7V2", "id": { "name": "ICSD #", "value": "2357" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O15Sr1V6", "id": { "name": "ICSD #", "value": "98575" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu1O6Si2", "id": { "name": "ICSD #", "value": "74633" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.73", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cd1O4V2", "id": { "name": "ICSD #", "value": "28961" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O7Y2", "id": { "name": "ICSD #", "value": "202516" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn2O7Sc2", "id": { "name": "ICSD #", "value": "83277" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cr1O4", "id": { "name": "ICSD #", "value": "73892" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cr1O4", "id": { "name": "ICSD #", "value": "6133" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9V5", "id": { "name": "ICSD #", "value": "66584" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Fe3O12Si3", "id": { "name": "ICSD #", "value": "77437" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.41", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ag1Nb3O8", "id": { "name": "ICSD #", "value": "67244" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.54", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cu1O2Sc1", "id": { "name": "ICSD #", "value": "65547" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Fe1O4", "id": { "name": "ICSD #", "value": "183966" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Fe1O4", "id": { "name": "ICSD #", "value": "183965" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.2", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Co1O3Ti1", "id": { "name": "ICSD #", "value": "48107" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1Na1O4V1", "id": { "name": "ICSD #", "value": "260949" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.33", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cr2O4", "id": { "name": "ICSD #", "value": "64677" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O10Sr1V4", "id": { "name": "ICSD #", "value": "408096" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3O8V2", "id": { "name": "ICSD #", "value": "422975" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.31", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O8V3", "id": { "name": "ICSD #", "value": "82063" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7V4", "id": { "name": "ICSD #", "value": "19013" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.61", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3O12Si3V2", "id": { "name": "ICSD #", "value": "27380" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.67", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O8V3", "id": { "name": "ICSD #", "value": "245500" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K3Nb6O19V1", "id": { "name": "ICSD #", "value": "82188" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.8", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.2", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O4Zn1", "id": { "name": "ICSD #", "value": "171896" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.26", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O3Sc1", "id": { "name": "ICSD #", "value": "50694" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2O4Si1", "id": { "name": "ICSD #", "value": "89069" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.46", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O7Rb2V2", "id": { "name": "ICSD #", "value": "246368" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1O3V1", "id": { "name": "ICSD #", "value": "88978" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na3Nb1O4", "id": { "name": "ICSD #", "value": "6116" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.45", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O9V4", "id": { "name": "ICSD #", "value": "173000" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.71", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1Na1O6Si2", "id": { "name": "ICSD #", "value": "97255" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V3", "id": { "name": "ICSD #", "value": "32587" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5V3", "id": { "name": "ICSD #", "value": "15899" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca2O7V2", "id": { "name": "ICSD #", "value": "421266" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cu1O10Si4", "id": { "name": "ICSD #", "value": "71864" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O3Ti1", "id": { "name": "ICSD #", "value": "246516" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.48", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ca1Cu1O10Si4", "id": { "name": "ICSD #", "value": "72612" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.85", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Na1Nb1O6", "id": { "name": "ICSD #", "value": "72330" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb2O8Zn3", "id": { "name": "ICSD #", "value": "66147" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.3", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4V2Zn1", "id": { "name": "ICSD #", "value": "55442" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Nb6O26Si4", "id": { "name": "ICSD #", "value": "15934" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.12", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4V2Zn1", "id": { "name": "ICSD #", "value": "55443" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2O9Sr1V3", "id": { "name": "ICSD #", "value": "153542" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.64", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O4V2Zn1", "id": { "name": "ICSD #", "value": "99181" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2In1Nb1O6", "id": { "name": "ICSD #", "value": "109162" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7V2Y2", "id": { "name": "ICSD #", "value": "160600" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba2Cr1Nb1O6", "id": { "name": "ICSD #", "value": "81844" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.02", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Cr10O15", "id": { "name": "ICSD #", "value": "82101" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.35", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7V2Y2", "id": { "name": "ICSD #", "value": "160865" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.25", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Nb8O14", "id": { "name": "ICSD #", "value": "71218" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.69", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Mn2O8V2", "id": { "name": "ICSD #", "value": "72295" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.58", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Cr1O5", "id": { "name": "ICSD #", "value": "73893" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.76", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.3", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni1O5Y2", "id": { "name": "ICSD #", "value": "69314" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni1O5Y2", "id": { "name": "ICSD #", "value": "89641" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K2Nb5O15Y1", "id": { "name": "ICSD #", "value": "82147" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.99", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Ni1O5Y2", "id": { "name": "ICSD #", "value": "72628" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.1", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Nb3O8", "id": { "name": "ICSD #", "value": "31994" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O9Rb2V4", "id": { "name": "ICSD #", "value": "79410" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.51", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe2K2Nb4O13", "id": { "name": "ICSD #", "value": "50038" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.59", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.4", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Nb8O14", "id": { "name": "ICSD #", "value": "79976" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn3Nb6O11", "id": { "name": "ICSD #", "value": "62661" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.44", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O2", "id": { "name": "ICSD #", "value": "34425" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.83", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Nb2O6", "id": { "name": "ICSD #", "value": "15855" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.63", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O3Sr1", "id": { "name": "ICSD #", "value": "88723" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.7", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg6Mn1O8", "id": { "name": "ICSD #", "value": "24710" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.9", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.1", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.6", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1Mg1O6Si2", "id": { "name": "ICSD #", "value": "164174" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.81", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.3", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr2Mg1O4", "id": { "name": "ICSD #", "value": "97202" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.65", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Na3Nb34O64", "id": { "name": "ICSD #", "value": "65161" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.75", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.9", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1O7Si2V1", "id": { "name": "ICSD #", "value": "78029" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.03", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O5Si2", "id": { "name": "ICSD #", "value": "85554" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.74", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al2Mn3O12Si3", "id": { "name": "ICSD #", "value": "94604" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba3Nb2O8", "id": { "name": "ICSD #", "value": "95193" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.14", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "4.4", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Sr1V1", "id": { "name": "ICSD #", "value": "30451" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.7", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O5Ti2", "id": { "name": "ICSD #", "value": "65219" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.94", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O7Si2Sr1V1", "id": { "name": "ICSD #", "value": "64766" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.04", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.6", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O6Sr2Y1", "id": { "name": "ICSD #", "value": "170684" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.43", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "K1Mn1Na1O10\nSi4", "id": { "name": "ICSD #", "value": "260176" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg1O3V1", "id": { "name": "ICSD #", "value": "284" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.84", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1K1Na1O10Si4", "id": { "name": "ICSD #", "value": "260175" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.77", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb6O12Ti2", "id": { "name": "ICSD #", "value": "280002" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.79", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3V1Y1", "id": { "name": "ICSD #", "value": "95579" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3V1Y1", "id": { "name": "ICSD #", "value": "246954" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mn1O4Ti2", "id": { "name": "ICSD #", "value": "22383" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.88", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.8", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Cr1O3Sc1", "id": { "name": "ICSD #", "value": "85141" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3V1Y1", "id": { "name": "ICSD #", "value": "155478" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O3V1Y1", "id": { "name": "ICSD #", "value": "95578" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.34", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.7", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.8", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "O5Sc2V1", "id": { "name": "ICSD #", "value": "169174" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.38", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.2", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Fe1O3Zr1", "id": { "name": "ICSD #", "value": "247122" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.87", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Mg4Nb2O9", "id": { "name": "ICSD #", "value": "91748" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.07", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.6", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "1.8", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Mn3O38Ti18", "id": { "name": "ICSD #", "value": "81584" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.15", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "0.8", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe1O10Si4", "id": { "name": "ICSD #", "value": "27597" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.97", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.4", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "5.9", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe1O10Si4", "id": { "name": "ICSD #", "value": "156832" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "2.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.6", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Ba1Fe1O10Si4", "id": { "name": "ICSD #", "value": "31205" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.96", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.1", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "4.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.5", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Nb1O4Sc1", "id": { "name": "ICSD #", "value": "109191" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.36", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "2", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.9", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.0", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Al4Mn2O18Si5", "id": { "name": "ICSD #", "value": "89076" }, "condition": { "scalar": "Antiferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-3.09", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "3.9", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "3.5", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "1.7", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.1", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } }, { "sample": { "material": { "chemicalFormula": "Na1Nb1O2", "id": { "name": "ICSD #", "value": "300244" }, "condition": { "scalar": "Ferromagnetic", "name": "Magnetic configuration" } }, "reference": { "doi": "10.1021/acs.jpclett.5b00710" }, "measurement": [ { "property": { "units": "eV/atom", "scalar": "-2.47", "name": "Enthalpy of formation ($\\Delta$H$_f$)" }, "method": "Calculated" }, { "property": { "units": "eV", "scalar": "1.5", "name": "Band gap energy (E$_g^{DFT+U}$)" }, "method": "DFT+U" }, { "property": { "units": "eV", "scalar": "5.1", "name": "O-2p band center energies (E$_{O2p}$)" }, "method": "DFT+U" }, { "property": { "scalar": "2.2", "name": "Average atomic electronegativity differences between O and its first-nearest neighbours ($\\Delta$$X$)" } }, { "property": { "units": "eV/V$_0$", "scalar": "6.5", "name": "Neutral oxygen vacancy formation energies (E$_v$)" }, "method": "Calculated" } ] } } ]