• Formula : MoBr3
  • Space Group : Cm2m (38)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.595
    b = 11.423
    c = 6.06
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.407
    Topological Z2 indices ν = (0;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 9422

Band structure with spin-orbit coupling

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