• Formula : Bi2(PbS2)3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.511
    b = 4.085
    c = 20.649
    α = 90.0
    β = 92.15
    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 = 0.076 eV
    Metallicity = 0.066
    Topological Z2 indices ν = (1;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 92981

Band structure with spin-orbit coupling