• Formula : Hg2MoO4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.7352
    b = 11.5519
    c = 4.9305
    α = 90.0
    β = 115.196
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 124
  • Band gap = 1.8857 eV
    Direct Gap = 2.248 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 90084

Band structure with spin-orbit coupling