Formula N3Sn3Ta3Ba6O15
Reduced formula NSnTaBa2O5
Stoichiometry ABCD2E5
Number of species 5
Number of atoms 30
Unique ID 19
Unit cell volume [Å3] 413.526
Direct bandgap GLLB-SC [eV] 1.636
Indirect bandgap GLLB-SC [eV] 1.636
Derivative discontinuity GLLB-SC [eV] 0.599
Cubic perovskite labeled as A-combination BaSnO3
Cubic perovskite labeled as B-combination BaTaO2N
Sequence of A and B layers AAABBB
GLLBSC Gamma-gap 1.636
Energy [eV] -233.942
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.100 0.000 0.000 Yes
2 0.000 4.100 0.000 Yes
3 0.000 0.000 24.600 Yes
Lengths [Å] 4.100 4.100 24.600
Angles [°] 90.000 90.000 90.000
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