• Formula : K2ZrF6
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.58
    b = 11.4
    c = 6.94
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 4.9409 eV
    Direct Gap = 4.977 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Kaliumhexafluorozirkonats und Kaliumhexafluorohafnats,
    Acta Crystallographica (1,1948-23,1967) 9, 929 (1956)

Band structure with spin-orbit coupling