• Formula : Ti3Au
  • Space Group : Pm-3n (223)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.096
    b = 5.096
    c = 5.096
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.710
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Superconductivity in hydrides with A-15 structure,
    Physics Letters A 26, 45 (1967)

Band structure with spin-orbit coupling