• Formula : Na2MgH4(SO4)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.524
    b = 5.903
    c = 5.178
    α = 106.25
    β = 109.8
    γ = 101.49
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 92
  • Band gap = 4.7551 eV
    Direct Gap = 4.758 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 35767

Band structure with spin-orbit coupling