• Formula : BiPPbO5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.6158
    b = 6.8706
    c = 7.1189
    α = 109.982
    β = 109.817
    γ = 96.897
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 1.6308 eV
    Direct Gap = 1.743 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 419125

Band structure with spin-orbit coupling