• Formula : AlHO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.354
    b = 9.369
    c = 2.8281
    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 = 6.0478 eV
    Direct Gap = 6.048 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure properties of diaspore, AlO(OH) Sample: p = 3.41 GPa,
    Physics and Chemistry of Minerals 34, 145 (2007)

Band structure with spin-orbit coupling