• Formula : ZrRh
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.63
    b = 4.41
    c = 5.38
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.489
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase relations, thermochemistry and superconductivity in the Zr-Rh system,
    Journal of the Less-Common Metals 136, 313 (1988)

Band structure with spin-orbit coupling