• Formula : Ba3TiS5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.4646
    b = 8.4646
    c = 13.7668
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 1.4393 eV
    Direct Gap = 1.439 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Powder X-Ray Diffraction Data and Crystal Structures of Ternary Sulphides, Ba2 Ti S4, Ba3 Ti S5 and Tetragonal Ba Cu2 S2,
    Materials Research Bulletin 24, 1337 (1989)

Band structure with spin-orbit coupling