• Formula : Hg2SeO3
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 11.1528
    b = 16.2291
    c = 5.0372
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.4068 eV
    Direct Gap = 2.445 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 412303

Band structure with spin-orbit coupling