• Formula : Zr5Si3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.053
    b = 8.053
    c = 5.62
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.570
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 656924

Band structure with spin-orbit coupling