• Formula : GaHO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.7907
    b = 2.9732
    c = 4.5171
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 3.5929 eV
    Direct Gap = 3.638 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of gallium oxide hydroxide, GaO(OH),
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 218, 11 (2003)

Band structure with spin-orbit coupling