Is it possible to have MP generate a pourbaix diagram (and other data) for an alloy by entering its composition? For example, how would I go about entering the formula for 5% bismuth, 95% Sn?
Hi @BishopBerkeley, Pourbaix diagrams are generated by their chemical space, i.e. Bi-Sn in this case.
The only individual entries that will show up are those crystal structures that have been calculated by the Materials Project (e.g. see here), and the closest we have is Sn3Bi.
To add a custom entry, like Sn0.95Bi0.05, you would have to (1) have the crystal structure for that phase and then (2) calculate its energy (using VASP and compatible settings, e.g. with pymatgen or atomate) and add this energy to the existing energies from Materials Project. This type of procedure is done routinely for people who want to add individual phases but does require prior experience with running DFT calculations.
Best,
Matt
Thank you, Matt. I was running Gaussian calculations back in 2005, but that feels like a lifetime ago. Is there a resource that guides the user on how to add such data to the MP database? Just in case I get around to doing this…