• Formula : NaFeF4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.908
    b = 5.351
    c = 7.531
    α = 90.0
    β = 101.92
    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 = 0.003 eV
    Metallicity = 0.391
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of sodium iron tetrafluoride, Na Fe F4,
    Journal of Chemical Research (Synopsis) 1981, 202 (1981)

Band structure with spin-orbit coupling