• Formula : Fe2O
  • Space Group : P4mm (99)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.375
    b = 8.375
    c = 8.375
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 22
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.526
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Radial Distribution of Electron Density in Magnetite, Fe~3~O~4~,
    Acta Crystallographica Section B 53, 762 (1997)

Band structure with spin-orbit coupling