• Formula : Ca2MgP2(H2O5)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.729
    b = 6.778
    c = 5.444
    α = 97.31
    β = 108.56
    γ = 107.25
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 104
  • Band gap = 5.6684 eV
    Direct Gap = 5.802 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 156224

Band structure with spin-orbit coupling