• Formula : Li7VN4
  • Space Group : P4_2/nmc (137)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.7575
    b = 6.7575
    c = 4.8818
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 108
  • Band gap = 2.228 eV
    Direct Gap = 2.228 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polymorphism of heptalithium nitridovanadate(V) Li7 (V N4),
    Inorganic Chemistry 42, 2538 (2003)

Band structure with spin-orbit coupling