• Formula : WSCl4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.278
    b = 6.092
    c = 6.923
    α = 85.96
    β = 104.3
    γ = 111.24
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.048 eV
    Metallicity = 0.072
    Topological Z2 indices ν = (1;111)
  • 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