• Formula : BaBiBS4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.989
    b = 6.2457
    c = 7.5591
    α = 90.0
    β = 101.604
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 104
  • Band gap = 1.6965 eV
    Direct Gap = 1.890 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaM(BS3)S (M = Sb, Bi): Two New Thioborate Compounds with One-Dimensional Polymeric Chain Structure,
    Inorganic Chemistry 49, 6609 (2010)

Band structure with spin-orbit coupling