Formula MgNTaO2
Reduced formula MgNTaO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 13
Unit cell volume [Å3] 68.351
Name of the structure MgTaO2N
Perovskite phase cubic
Direct bandgap GLLB-SC [eV] 2.496
Indirect bandgap GLLB-SC [eV] 1.902
Derivative discontinuity GLLB-SC [eV] 0.373
Calculated efficiency (thickness 1 nm) [eV] 0.040
Calculated efficiency (infinite thickness) [eV] 0.093
Energy [eV] -39.583
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.089 0.000 0.000 Yes
2 0.000 4.089 0.000 Yes
3 0.000 0.000 4.089 Yes
Lengths [Å] 4.089 4.089 4.089
Angles [°] 90.000 90.000 90.000
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