• Formula : TiAu4
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.46
    b = 6.46
    c = 3.976
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.134 eV
    Metallicity = 0.429
    Topological Z2 indices ν = (0;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 109132

Band structure with spin-orbit coupling