• Formula : BiSCl
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.7508
    b = 3.9955
    c = 9.992
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 112
  • Band gap = 1.2731 eV
    Direct Gap = 1.362 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the paraelectric bismuth thiochloride Bi S Cl,
    Zeitschrift fuer Kristallographie (149,1979-) 152, 109 (1980)

Band structure with spin-orbit coupling