• Formula : SiBr4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.1319
    b = 6.7002
    c = 10.2389
    α = 90.0
    β = 102.665
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 4.2129 eV
    Direct Gap = 4.288 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    SiBr4-- prediction and determination of crystal structures,
    Acta Crystallographica Section B Structural Science 65, 342 (2009)

Band structure with spin-orbit coupling