• Formula : CoPO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.0547
    b = 5.8331
    c = 4.7029
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 184
  • Band gap = 0.0 eV
    Direct Gap = 0.061 eV
    Metallicity = 0.041
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A theoretical study of olivine Li M P O4 cathodes,
    Solid State Ionics 167, 221 (2004)

Band structure with spin-orbit coupling