• Formula : ZrHg
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.147
    b = 3.147
    c = 4.17
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.021 eV
    Metallicity = 0.404
    Topological Z2 indices ν = (1;001)
  • 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