• Formula : K3TaF8
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.2533
    b = 8.2533
    c = 6.3196
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 3.6455 eV
    Direct Gap = 3.650 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    K~3~TaF~8~ from laboratory X-ray powder data,
    Acta Crystallographica Section C 66, i16 (2010)

Band structure with spin-orbit coupling