• Formula : AlHO2
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.7128
    b = 4.2221
    c = 2.8315
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 32
  • Band gap = 5.4848 eV
    Direct Gap = 5.593 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Redetermination of the high-pressure modification of AlOOH from single-crystal synchrotron data,
    Acta Crystallographica Section E 62, i216 (2006)

Band structure with spin-orbit coupling