Formula HgNNbO2
Reduced formula HgNNbO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 3
Unit cell volume [Å3] 70.421
A-ion in the cubic perovskite Hg
B-ion in the cubic perovskite Nb
Anion combination in the perovskite O2N
Direct bandgap GLLB-SC [eV] 1.600
Indirect bandgap GLLB-SC [eV] 1.000
Heat of formation [eV] 0.540
General formula ABO2N
Direct position of the conduction band edge 5.333
Indirect position of the conduction band edge 5.603
Direct position of the valence band edge 6.913
Indirect position of the valence band edge 6.643
Standard energy -3.707
Energy [eV] -31.495
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.130 0.000 0.000 Yes
2 0.000 4.130 0.000 Yes
3 0.000 0.000 4.130 Yes
Lengths [Å] 4.130 4.130 4.130
Angles [°] 90.000 90.000 90.000