• Formula : Zr3(SiCu2)2
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.372
    b = 6.372
    c = 3.98
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.272
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26260

Band structure with spin-orbit coupling