• Formula : ZrAl3
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.9993
    b = 3.9993
    c = 17.283
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 26
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.764
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure refinement of Al~3~Zr using single-crystal X-ray diffraction, powder neutron diffraction and CBED,
    Acta Crystallographica Section B 48, 11 (1992)

Band structure with spin-orbit coupling