• Formula : P2O7F2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.643
    b = 8.447
    c = 4.495
    α = 90.43
    β = 103.8
    γ = 92.49
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.667
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction,
    Journal of Applied Crystallography 36, 1361 (2003)

Band structure with spin-orbit coupling