• Formula : Ca4Al6O13
  • Space Group : I-43m (217)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.86
    b = 8.86
    c = 8.86
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 23
    Total number of electrons per primitive cell = 136
  • Band gap = 3.3952 eV
    Direct Gap = 3.473 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of tetracalcium trialuminate - the aluminate analog of sodalite,
    Kristallografiya 15, 918 (1970)

Band structure with spin-orbit coupling