• Formula : HgPS3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.252
    b = 6.262
    c = 7.126
    α = 96.21
    β = 105.69
    γ = 119.15
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 70
  • Band gap = 1.7638 eV
    Direct Gap = 1.890 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2564

Band structure with spin-orbit coupling