• Formula : C3S8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.4204
    b = 9.136
    c = 11.762
    α = 101.61
    β = 96.2
    γ = 92.28
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 120
  • Band gap = 1.5344 eV
    Direct Gap = 1.628 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of 4,5-(pentasulfane-1,5-diyl)-1,3-dithiole-2-thione,
    Acta Crystallographica Section C 49, 2051 (1993)

Band structure with spin-orbit coupling