Formula BrCNPbI2H6
Reduced formula BrCNPbI2H6
Stoichiometry ABCDE2F6
Number of species 6
Number of atoms 12
Unique ID 25
Unit cell volume [Å3] 238.556
Direct GLLB-SC+SOC bandgap [eV] 1.462
Indirect GLLB-SC+SOC bandgap [eV] 1.462
GLLB-SC Derivative discontinuity [eV] 0.750
Name given to the crystal structure MAPbI2Br
Symmetry of the crystal cubic
Space group of the crystal Pm-3m
Energy [eV] -53.200
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.349 0.000 0.000 Yes
2 0.000 6.349 0.000 Yes
3 0.000 0.000 5.918 Yes
Lengths [Å] 6.349 6.349 5.918
Angles [°] 90.000 90.000 90.000
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