• Formula : AlHO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4
    b = 9.39
    c = 2.84
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 64
  • Band gap = 3.8534 eV
    Direct Gap = 3.853 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Diaspore,
    Journal of Chemical Physics 3, 203 (1935)

Band structure with spin-orbit coupling