• Formula : CaAl2O4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.556
    b = 3.7627
    c = 7.056
    α = 90.0
    β = 101.36
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 5.2476 eV
    Direct Gap = 5.251 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the polymorphism of Ca Al2 O4 - structural investigations of two high pressure modifications,
    Solid State Sciences 8, 589 (2006)

Band structure with spin-orbit coupling