• Formula : YCuP2
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.28918
    b = 5.34627
    c = 9.69225
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.353
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Y - Cu - P system,
    Journal of Alloys Compd. 345, 170 (2002)

Band structure with spin-orbit coupling