• Formula : LiAlCl4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.007
    b = 6.504
    c = 12.995
    α = 90.0
    β = 93.32
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 136
  • Band gap = 5.7046 eV
    Direct Gap = 5.732 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lithium tetrachloroaluminate, Li Al Cl~4~,
    Crystal Structure Communications 6, 15 (1977)

Band structure with spin-orbit coupling