• Formula : HgBr
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.623
    b = 6.623
    c = 11.18
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 38
  • Band gap = 2.4091 eV
    Direct Gap = 2.524 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Anordnung der Atome in den tetragonalen Kristallen der einwertigen Quecksilberhalogenide Hg2 Cl2, Hg2 Br2, Hg2 J2. Berechnung der optischen Doppelbrechung von Hg2 Cl2.,
    Zeitschrift fuer Physik 36, 859 (1926)

Band structure with spin-orbit coupling