• Formula : Na3FeF6
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.514
    b = 5.734
    c = 7.973
    α = 90.0
    β = 90.42
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 154
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.753
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the synthetic Fe-cryolite Na3 Fe F6,
    Doklady Akademii Nauk SSSR 257, 105 (1981)

Band structure with spin-orbit coupling