• Formula : NaAlH8(NF3)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.345
    b = 8.345
    c = 8.345
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 72
  • Band gap = 6.9624 eV
    Direct Gap = 6.962 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Diammonium sodium hexafluoroaluminate, (NH~4~)~2~NaAlF~6~,
    Acta Crystallographica Section E 62, i179 (2006)

Band structure with spin-orbit coupling