• Formula : FeHO2
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 3.08
    b = 12.5
    c = 3.87
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.641
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen bonds of gamma - Fe O O H,
    Acta Chemica Scandinavica, Series A: (28,1974-) 32, 87 (1978)

Band structure with spin-orbit coupling