• Formula : C2S2O
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.9321
    b = 10.886
    c = 8.3
    α = 90.0
    β = 103.6
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 2.5413 eV
    Direct Gap = 2.574 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    1,3,4,6-Tetrathiapentalene-2,5-dione,
    Acta Crystallographica Section C 55, 590 (1999)

Band structure with spin-orbit coupling