• Formula : Hg2TeBr3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4865
    b = 10.0252
    c = 11.7619
    α = 90.0
    β = 122.677
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 204
  • Band gap = 1.8832 eV
    Direct Gap = 1.912 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 417407

Band structure with spin-orbit coupling