Open rogeriog opened 3 months ago
Space group selection uncertainty for this structure type is known in the literature (see e.g. [1] vs [2]). In fact, this is because P-3m1
is a subgroup of P63/mmc
. In turn, this should be manifested from the first principles in a slightly deeper minimum at zero Kelvin for the former structure being relaxed as compared to the latter structure.
I am interested in 2D materials such as Cs3Sb2I9 (P-3m1). I found some materials that would fit into this structure from the provided data, such as Cs3InIrBr9 (P-3m1) and Rb3ScIrBr9 (P-3m1). However, when I look at the CIF file, it instead appears to be very similar to Cs3Sb2I9 (P63mmc), which is a 0D material. This pattern repeats for all A3B2X9 (P-3m1) materials I've checked so far in the dataset. I show this figure to better illustrate.
Am I misunderstanding something?![ComparisonGNOMEp3m1](https://github.com/google-deepmind/materials_discovery/assets/11370228/600bd3e0-be41-4713-9abd-0c8c0c2aab41)
PS: the P63mmc form is more stable in the case of Cs3Sb2I9, so it would be expected for the 0D form to be in the convex hull instead of P-3m1, although of course this is not rule.