• Formula : LiFeP
  • Space Group : I4mm (107)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 2.3994
    b = 2.3994
    c = 6.3473
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 1.023 eV
    Metallicity = 0.012
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 187135

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes