• Formula : FeHO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.9134
    b = 3.0128
    c = 4.58
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.484
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    In situ study of the goethite-hematite phase transformation by real time synchrotron powder diffraction Sample at T = 25 C,
    American Mineralogist 84, 895 (1999)

Band structure with spin-orbit coupling