• Formula : BaNaBi
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.591
    b = 8.591
    c = 5.091
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0066 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 413810

Band structure with spin-orbit coupling

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