• Formula : Na3TaF8
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.5203
    b = 5.3453
    c = 11.154
    α = 90.0
    β = 120.919
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 5.1794 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:

    Redetermination of Na~3~TaF~8~,
    Acta Crystallographica Section C 66, i85 (2010)

Band structure with spin-orbit coupling