• Formula : Li5AlO4
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.424
    b = 6.305
    c = 4.623
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 84
  • Band gap = 4.9075 eV
    Direct Gap = 4.995 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstruktur von beta-Li5 Al O4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 381, 149 (1971)

Band structure with spin-orbit coupling