• Formula : TlRe3(Se2Cl)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.569
    b = 8.764
    c = 8.873
    α = 85.09
    β = 82.31
    γ = 69.18
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 1.4376 eV
    Direct Gap = 1.556 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 162300

Band structure with spin-orbit coupling