• Formula : Na2LiAlF6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.2863
    b = 5.3603
    c = 7.5025
    α = 90.0
    β = 90.005
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 132
  • Band gap = 7.3657 eV
    Direct Gap = 7.366 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    LiNa~2~AlF~6~: a powder structure solution,
    Acta Crystallographica Section C 58, i159 (2002)

Band structure with spin-orbit coupling