• Formula : NaMgH3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.4634
    b = 7.703
    c = 5.4108
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 88
  • Band gap = 3.2476 eV
    Direct Gap = 3.320 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural characterization of Na Mg H2 F and Na Mg H3,
    Materials Research Bulletin 35, 545 (2000)

Band structure with spin-orbit coupling