• Formula : Ti(NCl)4
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.72
    b = 7.72
    c = 7.72
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.840
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    An X-Ray Examination of Titanium Nitride. II. _cod_database_code 1010200,
    Acta Physicochimica 10, 887 (1939)

Band structure with spin-orbit coupling