• Formula : Al2FeO4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.15579
    b = 8.15579
    c = 8.15579
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.336
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray powder diffraction profile refinement of synthetic hercynite inversion parameter = .163,
    American Mineralogist 69, 937 (1984)

Band structure with spin-orbit coupling