• Formula : Ba(P2Au)2
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5171
    b = 8.867
    c = 21.844
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 104
  • Band gap = 0.2951 eV
    Direct Gap = 0.652 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaAu2P4: Layered Zintl Polyphosphide with Infinite \\infty1(P-) Chains,
    Inorganic Chemistry 52, 7061 (2013)

Band structure with spin-orbit coupling