• Formula : SiCl2O
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.388
    b = 8.646
    c = 11.155
    α = 77.77
    β = 77.58
    γ = 72.93
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 5.7589 eV
    Direct Gap = 5.834 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