• Formula : K2MgCr2(H2O5)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.674
    b = 6.462
    c = 7.517
    α = 110.38
    β = 95.24
    γ = 109.86
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 120
  • Band gap = 2.9615 eV
    Direct Gap = 2.991 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 96781

Band structure with spin-orbit coupling