• Formula : NaFeCl4
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 10.304
    b = 9.88
    c = 6.235
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.328
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Sodium Tetrachloroferrate(III),
    Journal of Physical Chemistry 69, 239 (1965)

Band structure with spin-orbit coupling