• Formula : CS2
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.393
    b = 5.582
    c = 8.963
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 0.3787 eV
    Direct Gap = 0.877 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and molecular motion of solid carbon disulfide,
    Journal of Chemical Physics 48, 2974 (1968)

Band structure with spin-orbit coupling