• Formula : Li4HN
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.8765
    b = 4.8765
    c = 9.8769
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 36
  • Band gap = 2.0734 eV
    Direct Gap = 2.437 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Redetermination of the crystal structure of tetralithium mononitride monohydride, Li~4~NH,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 217, 317 (2002)

Band structure with spin-orbit coupling