• Formula : KHF2
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.67
    b = 5.67
    c = 6.81
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 48
  • Band gap = 7.1061 eV
    Direct Gap = 7.160 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A single crystal neutron diffraction determination of the hydrogen position in potassium bifluoride,
    Journal of Chemical Physics 20, 704 (1952)

Band structure with spin-orbit coupling