• Formula : Na2NbF6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.042
    b = 5.042
    c = 10.2767
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.502
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures et proprietes magnetiques de Li2 Nb F6 et Na2 Nb F6,
    Journal of Solid State Chemistry 62, 212 (1986)

Band structure with spin-orbit coupling