• Formula : TiGeS3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.9263
    b = 3.4673
    c = 13.2596
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 0.2854 eV
    Direct Gap = 0.340 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    TiGeS~3~,
    Acta Crystallographica Section E 68, i72 (2012)

Band structure with spin-orbit coupling