The analyzed space group by pymatgen does not match the space group the heusler or perovskite should have (225/221) about icsg3d HOT 2 CLOSED

@MilesZhao Thanks for your question.

The space groups in the output files from generate.py are estimated using the pymatgen SpaceGroupAnalyzer.

I am not 100% familiar with how it works but generally I would not use it as an estimate of material quality, since a space group is just a measure of symmetry, and the space group is not a defining feature of a crystal structure.

For example, Heusler compounds appear in 3 different space groups. The foremost is the regular Heusler, X2YZ, Cu2MnAl-type compound (space group Fm3̅m). The second type is the inverse Heusler compound, Hg2CuTi type (F43m), and, finally, the XYZ MgCuSb-type half-Heusler. All three of these types of crystal structures can be encoded using a single tetrahedral unit cell in space group F43̅m. So as you can see, the space group is not fixed for a given material class.

You can see how this changes if you edit the lattice angles (parameters alpha, beta and gamma), in generate.py. For instance, if you set all three to 60 degrees, as would be common for a Heusler compound in the Tetrahedral Fm3̅m space group, you will get different results.

As for your point about if these material candidates would be feasible. It is impossible to say without further analysis, there are many many factors that should be explored for this to be determined.

Hope this helps.
CC

from icsg3d.

thanks.

from icsg3d.