I am preparing the following strcture of CdAlCRO4 using Material Studio to further study its properties. However, I am facing difficulty in deciding the space group it belongs to.

How to find the group number of a new material?

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  • $\begingroup$ Presumably you're basing this new material on substitutions in a known lattice? If it's not, you'd need to use some tool to search for stable crystal packings for that formula. $\endgroup$ Nov 23, 2023 at 15:44
  • $\begingroup$ What do you know about the material? Do you know a unit cell & atomic positions, and you are just looking for a tool to infer the space group from that? In that case, I suggest spglib / pymatgen.symmetry.analyzer $\endgroup$ Dec 17, 2023 at 23:21


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