• Formula : Y3MnAu5
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.4899
    b = 8.4899
    c = 18.144
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 206
  • Band gap = 0.0 eV
    Direct Gap = 0.021 eV
    Metallicity = 0.624
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Y3MnAu5: Three Distinctived-Metal Functions in an Intergrown Cluster Phase,
    Journal of the American Chemical Society 135, 910 (2013)

Band structure with spin-orbit coupling