• Formula : LiAlO2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 2.8003
    b = 2.8003
    c = 14.216
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 18
  • Band gap = 6.4953 eV
    Direct Gap = 6.634 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure synthesis and crystal structure of alpha-LiAlO2,
    Journal of Chemical Physics 44, 3143 (1966)

Band structure with spin-orbit coupling