• Formula : WSBr4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.642
    b = 6.024
    c = 12.776
    α = 90.0
    β = 109.17
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 248
  • Band gap = 1.1089 eV
    Direct Gap = 1.179 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and molecular structures of tungsten(VI) sulfide tetrachloride and tungsten(VI) sulfide tetrabromide,
    Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971) 1970, 2815 (1970)

Band structure with spin-orbit coupling