• Formula : TiAu2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.43
    b = 3.43
    c = 8.538
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 34
  • Band gap = 0.0 eV
    Direct Gap = 0.117 eV
    Metallicity = 0.256
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Einige strukturelle Ergebnisse an metallischen Phasen. IV,
    Naturwissenschaften 46, 647 (1959)

Band structure with spin-orbit coupling