• Formula : Rb2TlAu3
  • Space Group : Pmma (51)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.6596
    b = 6.7414
    c = 9.0445
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 128
  • Band gap = 0.0 eV
    Direct Gap = 0.089 eV
    Metallicity = 0.281
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Gold Tetrahedra as Building Blocks in K3Au5Tr (Tr = In, Tl) and Rb2Au3Tl and in Other Compounds: A Broad Group of Electron-Poor Intermetallic Phases,
    Inorganic Chemistry 48, 6573 (2009)

Band structure with spin-orbit coupling