Hi, I found the Battery Explorer Manual says that there are more than 4,000 intercalation compounds and 16,000 conversion compounds in Materials Project database. I am wondering how those compounds were identified as intercalation/conversion compounds. What were the criteria? And are there still some other potential intercalation/conversion compounds in the database that have not been identified.
Besides, why is it to say calculated properies of coversion materials are less accurate?
Hi @peikai So the interaction materials are defined by matching similar structures after removing all the working ions. For conversion electrode, the voltage profile is essentially defined by traversing along the facets of the phase diagram for a given set of atoms, so you can generate a conversion electrode for any composition using this function with allow_unstable=True.
The coversion data is less accurate for two main reasons:
The phase diagram might be incomplete so the chemical potentials (aka the voltage) might be wrong.
Some of the properties like volume change is calculated simply by linearly interpolating on a given facet of the phase diagram. While this is essentially the only thing we can do with the data that is given, we cannot comment on the accuracy.