Formula AsNNiO2
Reduced formula AsNNiO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 16
Unit cell volume [Å3] 52.561
A-ion in the cubic perovskite As
B-ion in the cubic perovskite Ni
Anion combination in the perovskite O2N
Direct bandgap GLLB-SC [eV] 0.000
Indirect bandgap GLLB-SC [eV] 0.000
Heat of formation [eV] 1.180
General formula ABO2N
Direct position of the conduction band edge 6.260
Indirect position of the conduction band edge 6.260
Direct position of the valence band edge 6.260
Indirect position of the valence band edge 6.260
Standard energy 0.987
Energy [eV] -27.940
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.746 0.000 0.000 Yes
2 0.000 3.746 0.000 Yes
3 0.000 0.000 3.746 Yes
Lengths [Å] 3.746 3.746 3.746
Angles [°] 90.000 90.000 90.000