• Formula : NaSi
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.1536
    b = 6.5452
    c = 11.1323
    α = 90.0
    β = 118.9
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 1.1134 eV
    Direct Gap = 1.225 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of tetrasodium tetrasilicide, Na4Si4,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 223, 187 (2008)

Band structure with spin-orbit coupling