• Formula : C4S5O
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 3.9638
    b = 11.0211
    c = 8.711
    α = 90.0
    β = 101.344
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 1.6485 eV
    Direct Gap = 1.711 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    5-Sulfanylidene-2<i>H</i>,5<i>H</i>-1,3-dithiolo[4,5-<i>d</i>][1,3]dithiol-2-one,
    Acta Crystallographica Section E 68, o721 (2012)

Band structure with spin-orbit coupling