Mp-504573 stability

Materials Project
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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!

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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

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