• Formula : Al2Cu
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.067
    b = 6.067
    c = 4.877
    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 = 0.000 eV
    Metallicity = 0.914
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of tetragonal Al2Cu Locality: synthetic,
    Journal of Solid State Chemistry 83, 370 (1989)

Band structure with spin-orbit coupling