Formula AsNTiO2
Reduced formula AsNTiO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 1
Unit cell volume [Å3] 60.302
A-ion in the cubic perovskite Ti
B-ion in the cubic perovskite As
Anion combination in the perovskite O2N
Direct bandgap GLLB-SC [eV] 0.000
Indirect bandgap GLLB-SC [eV] 0.000
Heat of formation [eV] 1.200
General formula ABO2N
Direct position of the conduction band edge 5.963
Indirect position of the conduction band edge 5.963
Direct position of the valence band edge 5.963
Indirect position of the valence band edge 5.963
Standard energy -2.772
Energy [eV] -31.366
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.921 0.000 0.000 Yes
2 0.000 3.921 0.000 Yes
3 0.000 0.000 3.921 Yes
Lengths [Å] 3.921 3.921 3.921
Angles [°] 90.000 90.000 90.000