• Formula : KF5
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.287
    b = 6.287
    c = 12.937
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.199
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Lewis Acid Properties of (ReO3F)\\infty and the X-ray Crystal Structures of (HF)2ReO3F.HF and [N(CH3)4]2-[{ReO3(\m-F)}3(\m3-O)].CH3CN,
    Inorganic Chemistry 52, 6806 (2013)

Band structure with spin-orbit coupling