• Formula : ZrB2
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.17
    b = 3.17
    c = 3.533
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 10
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.126
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures of diborides of titanium, zirconium, columbium, tantalum and vanadium,
    Transactions of the American Institute of Mining, Metallurgical and Petroleum Engineers 185, 749 (1949)

Band structure with spin-orbit coupling