• Formula : NaLi3(H2N)4
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.057
    b = 5.057
    c = 11.432
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 46
  • Band gap = 3.1757 eV
    Direct Gap = 3.289 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 201148

Band structure with spin-orbit coupling