• Formula : CuBIr
  • Space Group : F2dd (43)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.963
    b = 8.728
    c = 6.483
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.109 eV
    Metallicity = 0.190
    Topological Z2 indices ν = (1;010)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75029

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes