Formula LaNTiO2
Reduced formula LaNTiO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 11
Unit cell volume [Å3] 63.097
Name of the structure LaTiO2N
Perovskite phase cubic
Direct bandgap GLLB-SC [eV] 2.315
Indirect bandgap GLLB-SC [eV] 2.315
Derivative discontinuity GLLB-SC [eV] 0.522
Calculated efficiency (thickness 1 nm) [eV] 0.078
Calculated efficiency (infinite thickness) [eV] 0.128
Energy [eV] -44.299
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.981 0.000 0.000 Yes
2 0.000 3.981 0.000 Yes
3 0.000 0.000 3.981 Yes
Lengths [Å] 3.981 3.981 3.981
Angles [°] 90.000 90.000 90.000
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