• Formula : Pb4SeBr6
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.361
    b = 15.78
    c = 9.72
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 104
  • Band gap = 0.9075 eV
    Direct Gap = 0.993 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 21039

Band structure with spin-orbit coupling