Formula Ba2Hf2Pb2Zr2O12
Reduced formula BaHfPbZrO6
Stoichiometry ABCDE6
Number of species 5
Number of atoms 20
Unique ID 12
Unit cell volume [Å3] 306.421
Direct bandgap GLLB-SC [eV] 5.914
Indirect bandgap GLLB-SC [eV] 5.798
Derivative discontinuity GLLB-SC [eV] 1.599
double ruddlesden-popper or dion-jacobsen double
Composition BaZrPbHf-ox
Energy [eV] -161.951
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.247 4.247 0.000 Yes
2 -4.247 4.247 0.000 Yes
3 0.000 0.000 8.494 Yes
Lengths [Å] 6.006 6.006 8.494
Angles [°] 90.000 90.000 90.000
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