Lattice Parameters:

a =  9.88250 Å      α = 89.9935°

b =  9.88230 Å      β = 89.8284°

c = 14.98360 Å      γ =119.9997°

V = 1267.2732 ų

Crystal System:

Space group: P 1  (#1-1)

Point group:

Density:

Formation Energy:

Band Gap:

solar materials







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INCAR.TXT

OUTCAR.TXT

CZTSe-2x2x1.cif

EIGENVAL.TXT

 2〖Δμ〗_cu+Δμ_Zn+Δμ_Sn+4Δμ_Se < ΔH_f (Cu2ZnSnSe4) = -4.5eV

Δμ_Cu+Δμ_Se<ΔH_f (CuSe)=-0.48 eV

 2Δμ_Cu+Δμ_Se<ΔH_f (Cu_2 Se)=-0.81 eV

Δμ_Zn+Δμ_Se<ΔH_f (ZnSe)=-1.8 eV

Δμ_Sn+Δμ_Se<ΔH_f (SnSe)=-0.95 eV

Δμ_Sn+2Δμ_Se<ΔH_f (Sn〖Se〗_2 )=-1.28 eV

2Δμ_Cu+Δμ_Sn+3Δμ_Se<ΔH_f (Cu_2 Sn〖Se〗_3 )=-2.56 eV