• Formula : FePO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.8142
    b = 5.7893
    c = 4.782
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.432
    Topological Z2 indices ν = (1;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lithium extraction/insertion in Li Fe P O4: an X-ray diffraction and Mossbauer spectroscopy study,
    Solid State Ionics 130, 41 (2000)

Band structure with spin-orbit coupling