• Formula : SrNi2P2(H2O5)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.8877
    b = 6.0457
    c = 7.3776
    α = 90.0
    β = 114.173
    γ = 90.0
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.488
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 261127

Band structure with spin-orbit coupling