• Formula : Li3AlH6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.017
    b = 8.017
    c = 9.455
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 36
  • Band gap = 3.6166 eV
    Direct Gap = 3.945 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermochemistry and crystal structures of lithium, sodium and potassium alanates as determined by ab initio simulations,
    Journal of Alloys Compd. 372, 92 (2004)

Band structure with spin-orbit coupling