Formula HfNZrO2
Reduced formula HfNZrO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 22
Unit cell volume [Å3] 71.807
A-ion in the cubic perovskite Zr
B-ion in the cubic perovskite Hf
Anion combination in the perovskite O2N
Direct bandgap GLLB-SC [eV] 0.000
Indirect bandgap GLLB-SC [eV] 0.000
Heat of formation [eV] 0.540
General formula ABO2N
Direct position of the conduction band edge 5.518
Indirect position of the conduction band edge 5.518
Direct position of the valence band edge 5.518
Indirect position of the valence band edge 5.518
Standard energy -10.325
Energy [eV] -42.138
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.156 0.000 0.000 Yes
2 0.000 4.156 0.000 Yes
3 0.000 0.000 4.156 Yes
Lengths [Å] 4.156 4.156 4.156
Angles [°] 90.000 90.000 90.000