• Formula : Bi4Te2Br2O9
  • Space Group : Pmm2 (25)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.5231
    b = 5.5511
    c = 9.735
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.086 eV
    Metallicity = 0.192
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 79508

Band structure with spin-orbit coupling

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