• Formula : FeO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6048
    b = 9.9595
    c = 3.023
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.278
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rietveld studies of the aluminium-iron substitution in synthetic goethite _cod_database_code 1008768,
    Materials Science Forum 79, 821 (1991)

Band structure with spin-orbit coupling