• Formula : ZrHg3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.3652
    b = 4.3652
    c = 4.3652
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.688
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A cursory investigation of intermediate phases in the systems Ti-Zn, Ti-Hg, Zr-Zn, Zr-Cd, and Zr-Hg by X-ray powder methods,
    Transactions of the American Institute of Mining, Metallurgical and Petroleum Engineers 200, 219 (1954)

Band structure with spin-orbit coupling