• Formula : ZrCr2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.215
    b = 7.215
    c = 7.215
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.629
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The pseudo-binary system Ti Cr2 - Zr Cr2,
    Doklady Akademii Nauk SSSR 161, 1378 (1965)

Band structure with spin-orbit coupling