Formula ZrRuNO2
Reduced formula ZrRuNO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 10
Unit cell volume [Å3] 64.412
A-ion in the cubic perovskite Zr
B-ion in the cubic perovskite Ru
Anion combination in the perovskite O2N
Direct bandgap GLLB-SC [eV] 0.000
Indirect bandgap GLLB-SC [eV] 0.000
Heat of formation [eV] 1.240
General formula ABO2N
Direct position of the conduction band edge 5.833
Indirect position of the conduction band edge 5.833
Direct position of the valence band edge 5.833
Indirect position of the valence band edge 5.833
Standard energy -3.375
Energy [eV] -36.529
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.009 0.000 0.000 Yes
2 0.000 4.009 0.000 Yes
3 0.000 0.000 4.009 Yes
Lengths [Å] 4.009 4.009 4.009
Angles [°] 90.000 90.000 90.000
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