• Formula : CaFe5As3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.2734
    b = 3.8149
    c = 9.7577
    α = 90.0
    β = 100.704
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.927
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Framework structures of interconnected layers in calcium iron arsenides.,
    Inorganic chemistry 53, 6235 (2014)

Band structure with spin-orbit coupling