• Formula : TlPt2Se3
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4005
    b = 7.4005
    c = 5.7022
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 102
  • Band gap = 0.0 eV
    Direct Gap = 0.447 eV
    Metallicity = 0.035
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 78785

Band structure with spin-orbit coupling