• Formula : Ti(PS3)2
  • Space Group : Fdd2 (43)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.842
    b = 7.44
    c = 21.535
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 1.3284 eV
    Direct Gap = 1.359 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese und Kristallstruktur von Ti P2 S6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 470, 39 (1980)

Band structure with spin-orbit coupling