• Formula : TiRu
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.067
    b = 3.067
    c = 3.067
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.272
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Legierungen des Rutheniums mit Titan und Zirkonium,
    Zeitschrift fuer Metallkunde 54, 455 (1963)

Band structure with spin-orbit coupling