• Formula : Fe2O2F5
  • Space Group : Imma (74)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.477
    b = 10.862
    c = 6.652
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.452
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new refinement of the crystal structure of the inverse Weberite Fe2F5(H2O)2 _cod_database_code 1000402,
    Journal of Solid State Chemistry 62, 274 (1986)

Band structure with spin-orbit coupling