• Formula : CSCl2O
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.034
    b = 10.311
    c = 7.226
    α = 90.0
    β = 99.72
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 3.0161 eV
    Direct Gap = 3.088 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural and vibrational properties of ClC(O)SY compounds with Y = Cl and CH3,
    New Journal of Chemistry 27, 514 (2003)

Band structure with spin-orbit coupling