• Formula : K2TiF6
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7354
    b = 5.7354
    c = 4.6635
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 5.2113 eV
    Direct Gap = 5.221 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rerefinement of K~2~[TiF~6~],
    Acta Crystallographica Section C 56, 521 (2000)

Band structure with spin-orbit coupling