• Formula : S3N2O
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.617
    b = 9.23
    c = 7.05
    α = 90.0
    β = 115.92
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 68
  • Band gap = 2.1634 eV
    Direct Gap = 2.250 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling