• Formula : KH3F4
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.458
    b = 7.458
    c = 11.818
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 80
  • Band gap = 6.4747 eV
    Direct Gap = 6.534 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fluorides and fluoro acids. 12. Complex-anion homology and isomerism in the crystal structures of two potassium poly(hydrogen fluorides), K F (H F)2.5 and K F (H F)3,
    Journal of the American Chemical Society 108, 6634 (1986)

Band structure with spin-orbit coupling