• Formula : TiS3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.9476
    b = 3.3787
    c = 8.7479
    α = 90.0
    β = 97.617
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 60
  • Band gap = 0.2822 eV
    Direct Gap = 0.309 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Few-layered titanium trisulfide (TiS3) field-effect transistors.,
    Nanoscale 7, 12291 (2015)

Band structure with spin-orbit coupling