• Formula : Fe2P2O7
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4668
    b = 9.8961
    c = 5.2077
    α = 90.0
    β = 97.516
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 136
  • Band gap = 0.4683 eV
    Direct Gap = 0.487 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling