• Formula : F2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6866
    b = 4.6866
    c = 13.3677
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.700
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the compression mechanism of FeF~3~,
    Acta Crystallographica Section B 62, 987 (2006)

Band structure with spin-orbit coupling