Formula BrCNPbCl2H6
Reduced formula BrCNPbCl2H6
Stoichiometry ABCDE2F6
Number of species 6
Number of atoms 12
Unique ID 23
Unit cell volume [Å3] 194.211
Direct GLLB-SC+SOC bandgap [eV] 2.294
Indirect GLLB-SC+SOC bandgap [eV] 2.294
GLLB-SC Derivative discontinuity [eV] 0.933
Name given to the crystal structure MAPbBrCl2
Symmetry of the crystal cubic
Space group of the crystal Pm-3m
Energy [eV] -55.401
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.973 0.000 0.000 Yes
2 0.000 5.702 0.000 Yes
3 0.000 0.000 5.702 Yes
Lengths [Å] 5.973 5.702 5.702
Angles [°] 90.000 90.000 90.000
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