• Formula : Al2O3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.795
    b = 2.91
    c = 5.621
    α = 90.0
    β = 103.79
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 48
  • Band gap = 4.5991 eV
    Direct Gap = 4.699 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural studies of transition aluminas. Theta alumina,
    European Journal of Solid State Inorganic Chemistry 33, 1223 (1996)

Band structure with spin-orbit coupling