• Formula : Si5(H2Cl)4
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 9.182
    b = 9.182
    c = 7.035
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 56
  • Band gap = 3.7699 eV
    Direct Gap = 3.770 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Partial Halogenation of Cyclic and Branched Perhydropentasilanes,
    Inorganic Chemistry 51, 6173 (2012)

Band structure with spin-orbit coupling