• Formula : TlGaSe2
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.053
    b = 8.053
    c = 6.417
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 76
  • Band gap = 0.2788 eV
    Direct Gap = 0.280 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hochdruckphasen von Tl Al Se2 und Tl Ga Se2 mit Tl Se-Struktur,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 32, 1354 (1977)

Band structure with spin-orbit coupling