• Formula : LiB11
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : Unknown
  • Structure parameters
    a = 4.982
    b = 4.982
    c = 11.123
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.261 eV
    Metallicity = 0.254
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 164842

Band structure with spin-orbit coupling

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