• Formula : BaCuBi
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.726
    b = 4.726
    c = 9.438
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.179
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    R M X compounds formed by alkaline earths, europium and ytterbium - I. Ternary phases with M= Cu, Ag, Au; X= Sb, Bi,
    Journal of the Less-Common Metals 166, 319 (1990)

Band structure with spin-orbit coupling