• Formula : C4SBr4
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 12.419
    b = 4.0397
    c = 8.824
    α = 90.0
    β = 109.181
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 2.3353 eV
    Direct Gap = 2.485 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing,
    Acta Crystallographica Section B 63, 783 (2007)

Band structure with spin-orbit coupling