• Formula : Ca3SiBr2
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 11.518
    b = 11.518
    c = 11.518
    α = 22.62
    β = 22.62
    γ = 22.62
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.536
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 89541

Band structure with spin-orbit coupling

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