• Formula : BiPO4
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.966
    b = 6.966
    c = 6.46
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 132
  • Band gap = 3.0778 eV
    Direct Gap = 3.125 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polymorphic forms of bismuth phosphate Locality: synthetic,
    Zeitschrift fur Kristallographie 117, 371 (1962)

Band structure with spin-orbit coupling