• Formula : BaPt
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.057
    b = 5.057
    c = 5.42
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.150
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Covalently Bonded [Pt]-Chains in BaPt: Extension of the Zintl-Klemm Concept to Anionic Transition Metals?,
    Journal of the American Chemical Society 126, 14123 (2004)

Band structure with spin-orbit coupling