• Formula : K2FeF5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.0919
    b = 5.7311
    c = 7.3114
    α = 90.0
    β = 118.241
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.042
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On two new K~2~FeF~5~ forms,
    Powder Diffraction 29, 33 (2014)

Band structure with spin-orbit coupling