• Formula : Ti(NCl)3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.71
    b = 7.6
    c = 5.81
    α = 97.4
    β = 101.0
    γ = 89.7
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 2.4342 eV
    Direct Gap = 2.479 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur und das Schwingungsspektrum von Titantrichloridazid, Ti Cl3 N3,
    Chemische Berichte 109, 3039 (1976)

Band structure with spin-orbit coupling