[Wien] ZnIn2Te4 structure confusion

[Stefaan Cottenier]

> Can we treat ZnIn2Te4 structure as a spinel having 𝐹𝑑-3𝑚 227 as a
> space group? Its structure is still contradictory
> discussed in the literature. Some studies suggest it as a
> defectchalcopyrite (DC) with (I4) structure and other reports suggest a
> defect-stannite structure (I 4 2m) for this compound.

DFT offers you a tool to examine this. Make ZnIn2Te4 in each of the 
proposed structures, do a full geometry optimization, and inspect which 
structure leads to the overall lowest energy.

Stefaan