• Formula : LiAlO2
  • Space Group : P4_12_12 (92)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.17
    b = 5.17
    c = 6.295
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 72
  • Band gap = 4.7545 eV
    Direct Gap = 4.755 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure de $-gamma-Li Al O~2~,
    Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 88, 103 (1965)

Band structure with spin-orbit coupling