• Formula : Tl4AuSe3
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.697
    b = 8.697
    c = 12.535
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 162
  • Band gap = 2.7617 eV
    Direct Gap = 0.007 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 612311

Band structure with spin-orbit coupling