• Formula : NaAlCl4
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.886
    b = 6.617
    c = 10.322
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 4.7141 eV
    Direct Gap = 4.714 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb, Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al Cl~4~,
    Acta Crystallographica B (24,1968-38,1982) 35, 1573 (1979)

Band structure with spin-orbit coupling