• Formula : Zr2Cu
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : Unknown
  • Structure parameters
    a = 9.3514
    b = 8.3628
    c = 3.5784
    α = 90.0
    β = 90.0
    γ = 104.301
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.668
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Deuterium-Induced Copper Pairing in Zr2CuD~5,
    Inorganic Chemistry 44, 8191 (2005)

Band structure with spin-orbit coupling