• Formula : H2C3S
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.0875
    b = 7.2827
    c = 7.2971
    α = 114.534
    β = 95.685
    γ = 116.754
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.081 eV
    Metallicity = 0.158
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2,3,10,11-Tetrathiatricyclo[10.4.0.0^4,9^]hexadeca-4,6,8,12,14,16-hexaene (precession camera <i>versus</i> CCD),
    Acta Crystallographica Section C 63, o576 (2007)

Band structure with spin-orbit coupling