• Formula : TiNCl
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.9382
    b = 3.2582
    c = 7.8001
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 0.6554 eV
    Direct Gap = 0.655 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 261525

Band structure with spin-orbit coupling