• Formula : NaNiF3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.0294
    b = 10.0534
    c = 7.3938
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.706
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Time-of-flight neutron powder diffraction with milligram samples: the crystal structures of NaCoF~3~ and NaNiF~3~ post-perovskites,
    Journal of Applied Crystallography 47, 1939 (2014)

Band structure with spin-orbit coupling