Formula N4Sn4Ta4Ba8O20
Reduced formula NSnTaBa2O5
Stoichiometry ABCD2E5
Number of species 5
Number of atoms 40
Unique ID 20
Unit cell volume [Å3] 551.368
Direct bandgap GLLB-SC [eV] 1.444
Indirect bandgap GLLB-SC [eV] 1.444
Derivative discontinuity GLLB-SC [eV] 0.571
Cubic perovskite labeled as A-combination BaSnO3
Cubic perovskite labeled as B-combination BaTaO2N
Sequence of A and B layers AAAABBBB
GLLBSC Gamma-gap 1.444
Energy [eV] -311.908
  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 32.800 Yes
Lengths [Å] 4.100 4.100 32.800
Angles [°] 90.000 90.000 90.000
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