• Formula : Bi2S3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.659
    b = 3.8525
    c = 10.51
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 0.6092 eV
    Direct Gap = 0.630 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa Locality: synthetic Sample: P = 8.30 GPa,
    Physics and Chemistry of Minerals 32, 578 (2005)

Band structure with spin-orbit coupling