• Formula : Sr7(H6Br)2
  • Space Group : P-6 (174)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 10.0462
    b = 10.0462
    c = 3.9968
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 96
  • Band gap = 3.7126 eV
    Direct Gap = 3.878 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 418949

Band structure with spin-orbit coupling