• Formula : YCu5
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.984
    b = 4.984
    c = 4.117
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.700
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Transition element - rare earth compounds with the Cu5 Ca structure,
    Acta Crystallographica (1,1948-23,1967) 12, 662 (1959)

Band structure with spin-orbit coupling