• Formula : BiPO4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.88074
    b = 7.06743
    c = 4.70228
    α = 90.0
    β = 96.303
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 3.4763 eV
    Direct Gap = 3.555 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Experimental and theoretical investigations on the polymorphism and metastability of BiPO4.,
    Dalton transactions (Cambridge, England : 2003) 42, 14999 (2013)

Band structure with spin-orbit coupling