• Formula : NbZn2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.05
    b = 5.05
    c = 16.32
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 296
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.456
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Nb Zn2,
    Acta Crystallographica (1,1948-23,1967) 14, 1289 (1961)

Band structure with spin-orbit coupling