• Formula : C4S3Cl4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.5651
    b = 7.9392
    c = 8.6375
    α = 109.214
    β = 103.151
    γ = 97.035
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 124
  • Band gap = 1.7848 eV
    Direct Gap = 1.895 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling