• Formula : ZrNi5
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.702
    b = 6.702
    c = 6.702
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.892
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 647157

Band structure with spin-orbit coupling