• Formula : Hg2As3Br
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.0914
    b = 9.3
    c = 8.1084
    α = 90.0
    β = 99.323
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.9002 eV
    Direct Gap = 1.173 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75169

Band structure with spin-orbit coupling