Structures on MP that do not match literature references

Materials Project
1

mp-1065115 is MoPb and linked to ICSD 28951 ( Search Results - Access Structures ). But ICSD 28951 is MoPbO4. Generally, these kinds of problems arise because the composition is correct on the ICSD/CSD, but some elements are missing from the crystal structure. The “synthesized” check in MP should flag ICSD/CSD entries with mismatched compositions and crystal structures to ensure they are flagged as False.

Some other examples that don’t match their source papers:

  • mp-1102001 (AlNF4 should be AlF4NH4)
  • mp-672234 (N2 should be NH3)
  • mp-1076923 (Ti8 not matching CIF in paper)

Of course, there are many others.

3

Thanks @Andrew_Rosen, we’re aware of this and are in the process of rebuilding our provenance collection (where the ICSD IDs and Pauling file IDs get linked to MP IDs) from scratch

Some of these are misaligned because they’re missing elements in the CIF (mp-1102001 and mp-672234), or because of other CIF parsing errors

Will hopefully have an update soon on this