• Formula : FeF3
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.325
    b = 10.325
    c = 10.325
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.705
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new form of Fe F~3~ with the pyrochlore structure: Soft chemistry, crystal structure, thermal transitions and structural correlations with the other forms of Fe F~3~,
    Materials Research Bulletin 21, 971 (1986)

Band structure with spin-orbit coupling