• Formula : SiBr3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.6327
    b = 11.4385
    c = 7.5069
    α = 90.0
    β = 108.488
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 50
  • Band gap = 4.0947 eV
    Direct Gap = 4.095 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hexabromo- and hexaiododisilane: small and simple molecules showing completely different crystal structures,
    Acta Crystallographica Section C 70, 1088 (2014)

Band structure with spin-orbit coupling