• Formula : ZrRu
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.253
    b = 3.253
    c = 3.253
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 20
  • Band gap = 0.0 eV
    Direct Gap = 0.050 eV
    Metallicity = 0.320
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cs Cl-type equiatomic phases in binary alloys of transition elements,
    Transactions of the Metallurgical Society of Aime 215, 283 (1959)

Band structure with spin-orbit coupling