• Formula : Fe(SiP)4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.8761
    b = 5.5452
    c = 6.0643
    α = 85.33
    β = 68.4
    γ = 70.43
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 44
  • Band gap = 1.0026 eV
    Direct Gap = 1.287 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 79005

Band structure with spin-orbit coupling