• Formula : Zr2CuSb3
  • Space Group : P-4m2 (115)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.9404
    b = 3.9404
    c = 8.6971
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 34
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.844
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Zr2 Cu Sb3 and related compounds,
    Journal of Alloys Compd. 317, 284 (2001)

Band structure with spin-orbit coupling