Mp-504573 stability

Hi - I noticed the stability for mp-504573 (Cr2CuO4) looks interesting, both in the default formation energy (-3.378 eV/atom) and the GGA_GGA_U_R2SCAN phase diagram. r2scan, PBEsol, etc (in MP) all seem to agree at approximately -2 eV/atom, as well as the formation energy for a similar entry in OQMD. The r2scan-only phase diagram also seems to show about -2 eV/atom.

Happy to follow up in some other channel (email/etc) if there’s a better way to discuss. Thanks!

This discrepancy may be (in part) due to the anion energy correction applied as part of the MP2020Compatibility scheme. This is still used when building the mixed GGA/GGA+U phase diagrams.

– Jason