• Formula : Ca4TiN4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.9757
    b = 6.0129
    c = 8.9881
    α = 71.565
    β = 79.471
    γ = 68.258
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 1.5561 eV
    Direct Gap = 1.680 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The synthesis and structural characterization of the new ternary nitrides: Ca4 Ti N4 and Ca5 Nb N5,
    Journal of Solid State Chemistry 180, 31 (2007)

Band structure with spin-orbit coupling