• Formula : H6C2SeO
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.9794
    b = 6.147
    c = 6.8905
    α = 106.85
    β = 90.177
    γ = 94.213
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 52
  • Band gap = 4.0465 eV
    Direct Gap = 4.129 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dimethyl selenoxide,
    Acta Crystallographica Section C 61, o596 (2005)

Band structure with spin-orbit coupling