explore Materials


I would like to know more about this part “explore materials”, when I click on a structure I find an option of substitution, In my compound there are 3 sites of Fe, two of Fe3+ and one of Fe2+, I would like to do substition in th structure on just one site of Fe2+, but this I see that it’s impossible, because if for example I change the Fe by Cu , all sites of Fe change automatically.
I would be gratefull for your help.
best regards


Hi Lamsaf_Hafsae,

Substitution of the element of a single site isn’t currently possible using the crystal toolkit, so you’d have to download the cif/json and edit it manually or use some other program (VESTA, etc.) to achieve this. However, @mkhorton is in the process of redesigning the crystal toolkit (and the structure viewers more generally) and this should be a supported feature in the future.


Thank you very much for your reply. I have used vesta, and it worked very well, I would like to ask an other question Please, I have used the structure predictor in Materials project , among the candidate structures, I got the same structure that I synthezised in the laboratory. I ama PhD student, and I want to make a comparaison between the structure that Materialsproject found theoritacly and the one I found experimentry. Could you Please help me by suggesting some works which have done this same Idea?.
Best Regards


There are a number of studies which compare theoretically predicted and experimentally realized materials. I’m not sure what your specific application is, but you might find the review article by Jain et al. about DFT predictions of materials to be useful as a general resource on these. I don’t think there are too many studies which have used the Structure Predictor specifically, but here’s a PNAS paper which refers to it as part of a hypothetical materials discovery pipeline that might offer some guidance.