• Formula : BiBr3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.429
    b = 9.848
    c = 6.756
    α = 90.0
    β = 109.65
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 2.133 eV
    Direct Gap = 2.198 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Polymorphie des Wismuttribromids,
    Zeitschrift fuer Kristallographie (149,1979-) 151, 271 (1980)

Band structure with spin-orbit coupling