• Formula : MgAl2O4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.034
    b = 8.034
    c = 8.034
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 5.6027 eV
    Direct Gap = 5.604 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure crystal chemistry of spinel (MgAl2O4) and magnetite (Fe3O4): comparisons with silicate spinels Sample: P = 40 kbar,
    Physics and Chemistry of Minerals 13, 215 (1986)

Band structure with spin-orbit coupling