• Formula : K2Mg2Si2O7
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.0756
    b = 5.0756
    c = 6.5969
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 88
  • Band gap = 5.2818 eV
    Direct Gap = 5.307 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 185362

Band structure with spin-orbit coupling