• Formula : Ca3(AlN2)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.606
    b = 8.26
    c = 5.517
    α = 90.0
    β = 92.1
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 112
  • Band gap = 2.5001 eV
    Direct Gap = 2.500 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structures of Two Polymorphs of Ca3[Al2N4],
    Inorganic Chemistry 39, 5909 (2000)

Band structure with spin-orbit coupling