• Formula : Al2Zn3O6
  • Space Group : Pm (6)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.651867
    b = 5.447268
    c = 3.241884
    α = 90.0
    β = 90.0
    γ = 109.7091
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 78
  • Band gap = 1.7357 eV
    Direct Gap = 1.795 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure prediction for supersaturated AZO: the case of Zn3Al2O6,
    CrystEngComm 15, 10440 (2013)

Band structure with spin-orbit coupling