• Formula : Cs3Bi2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.078
    b = 10.3207
    c = 10.145
    α = 90.0
    β = 105.21
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 114
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.262
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Characterization of A3Bi2 (A = K, Rb, Cs) with Isolated Diatomic Dianion of Bismuth, [Bi2]2-, and an Extra Delocalized Electron,
    Journal of the American Chemical Society 122, 10251 (2000)

Band structure with spin-orbit coupling