• Formula : ZrBr
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.5031
    b = 3.5031
    c = 28.071
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 22
  • Band gap = 0.0 eV
    Direct Gap = 0.043 eV
    Metallicity = 0.167
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zirconium monobromide, a second double metal sheet structure. Some physical and chemical properties of the metallic zirconium monochloride and monobromide,
    Inorganic Chemistry 16, 2029 (1977)

Band structure with spin-orbit coupling