• Formula : NaNiF3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.529
    b = 7.695
    c = 5.369
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.181
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Distorsioni cristallografiche nelle strutture A B F3. Nota II. Strutture cristallina dei fluoruri doppi di sodio-cobalto Na Co F3 e sodio-nichel Na Ni F3,
    Ricerca Scientifica 39, 370 (1969)

Band structure with spin-orbit coupling