• Formula : Bi2(PbS2)3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.58
    b = 20.51
    c = 4.09
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 216
  • Band gap = 0.0 eV
    Direct Gap = 0.110 eV
    Metallicity = 0.151
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Chemistry and crystallography of the lillianite homologous series Part III. Crystal chemistry of lillianite homologues. Related phases Locality: Rhodope Mountains, Bulgaria,
    Neues Jahrbuch fur Mineralogie, Abhandlungen 131, 187 (1977)

Band structure with spin-orbit coupling