• Formula : KH4F5
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.384
    b = 6.384
    c = 13.227
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 96
  • Band gap = 5.6134 eV
    Direct Gap = 5.613 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of potassium tetrahydrogen pentafluoride,
    Journal of Solid State Chemistry 1, 386 (1970)

Band structure with spin-orbit coupling