• Formula : KBF4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.032
    b = 8.674
    c = 5.496
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 8.1512 eV
    Direct Gap = 8.151 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of potassium, ammonium, rubidium and cesium tetrafluoroborates Locality: synthetic,
    Canadian Journal of Chemistry 47, 2579 (1969)

Band structure with spin-orbit coupling