• Formula : SrTl2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.074
    b = 5.074
    c = 8.217
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.086
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    M X2-Verbindungen der Erdalkali- und Seltenen Erdmetalle mit Gallium, Indium und Thallium,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 330, 221 (1964)

Band structure with spin-orbit coupling