• Formula : BaAl2O4
  • Space Group : P6_322 (182)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.209
    b = 5.209
    c = 8.761
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 3.8461 eV
    Direct Gap = 4.116 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-Ray Analysis of Barium Aluminates,
    Arkiv foer Kemi, Mineralogi och Geologi, B 12, 1 (1937)

Band structure with spin-orbit coupling