• Formula : Bi4S3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.15
    b = 4.15
    c = 39.19
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.056 eV
    Metallicity = 0.304
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ikunolite, a new bismuth mineral from the Ikuno mine, Japan Locality: Ikuno mine, Japan,
    Mineralogical Journal 2, 397 (1959)

Band structure with spin-orbit coupling