• Formula : Sr(NiP2)2
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.1928
    b = 9.5598
    c = 18.9575
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.534
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Twisted Kelvin Cells and Truncated Octahedral Cages in the Crystal Structures of Unconventional Clathrates, AM2P4(A = Sr, Ba; M = Cu, Ni),
    Chemistry of Materials 27, 4476 (2015)

Band structure with spin-orbit coupling