• Formula : MgPS3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.07
    b = 10.53
    c = 6.8
    α = 90.0
    β = 107.1
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 66
  • Band gap = 2.4505 eV
    Direct Gap = 2.456 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 642729

Band structure with spin-orbit coupling