• Formula : Cs3Bi2Br9
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.972
    b = 7.972
    c = 9.867
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 1.7199 eV
    Direct Gap = 1.866 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cesium enneabromodibismuthate(III),
    Acta Crystallographica B (24,1968-38,1982) 33, 2961 (1977)

Band structure with spin-orbit coupling