• Formula : Na4CO4
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.40453
    b = 4.40453
    c = 4.40453
    α = 95.5326
    β = 95.5326
    γ = 95.5326
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 0.4066 eV
    Direct Gap = 0.800 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 245416

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes