• Formula : LiFeAs
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.7678
    b = 3.7678
    c = 6.3151
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.546
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single Crystal Growth and Characterization of Superconducting LiFeAs,
    Crystal Growth & Design 10, 4428 (2010)

Band structure with spin-orbit coupling