• Formula : ZrB12
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4043
    b = 7.4043
    c = 7.4043
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.844
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of zirconium dodecaboride, ZrB~12~, at 140 K and 293 K,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 217, 319 (2002)

Band structure with spin-orbit coupling