• Formula : SrGeAu3
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.249
    b = 6.249
    c = 5.5104
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.813
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4- Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion,
    Journal of the American Chemical Society 134, 4877 (2012)

Band structure with spin-orbit coupling