• Formula : Ca2Al2O5
  • Space Group : Ima2 (46)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.2281
    b = 14.4686
    c = 5.4004
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 112
  • Band gap = 3.8003 eV
    Direct Gap = 3.800 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rietveld analysis of dicalcium aluminate (Ca2Al2O5) - A new high pressure phase with the Brownmillerite type structure,
    American Mineralogist 85, 1061 (2000)

Band structure with spin-orbit coupling