• Formula : KAlO2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : Unknown
  • Structure parameters
    a = 7.8329
    b = 7.8329
    c = 7.8329
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 48
  • Band gap = 3.2866 eV
    Direct Gap = 3.290 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The natural tiling approach to cation conductivity in KAlO~2~ polymorphs,
    Acta Crystallographica Section B 68, 356 (2012)

Band structure with spin-orbit coupling