• Formula : BiPPb2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.101
    b = 11.496
    c = 5.935
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 192
  • Band gap = 0.0 eV
    Direct Gap = 0.031 eV
    Metallicity = 0.331
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new family of compounds with tetrahedral anions: Pbn Bi On (X O4), X = V, P, As, n = 1,2,4. a comparison with lead oxysulfates Pbn Pb On (S O4),
    Solid State Sciences 3, 593 (2001)

Band structure with spin-orbit coupling