• Formula : Al2ZnO4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.97037
    b = 7.97037
    c = 7.97037
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 84
  • Band gap = 4.3543 eV
    Direct Gap = 4.357 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and compressibility of synthetic ZnAl2O4 (gahnite) under high-pressure conditions, from synchrotron X-ray powder diffraction Sample: P = 10.8 GPa,
    Physics and Chemistry of Minerals 28, 612 (2001)

Band structure with spin-orbit coupling