• Formula : Bi3S3O2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.967213
    b = 3.967213
    c = 41.2847
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 150
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.128
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Stacking Variants and Superconductivity in the Bi-O-S System,
    Journal of the American Chemical Society 135, 5372 (2013)

Band structure with spin-orbit coupling