One bad data in MP

Materials Project Materials Project Data/API
1

Dear MP admin,

I would like to report a bad data in the MP database. It has the mp_id of “mp-649722” (https://materialsproject.org/materials/mp-649722/)
This data is definitely incorrect. MP reported it has ehull=703meV/atom and bandgap of zero. My chemical intuition tells me that it should be an insulator. Then, I performed the electronic structure calculation for this compound with MP parameters. I used the structure with ICSD-36324 as initial structure, which is the same as MP did. The calc. ehull and GGA-PBE band gap is 0.0144 eV/atom and 4.281 eV, respectively.

It is strange that MP did an incorrect calculation for this “simple” compound (nonmagnetic).

2

Dear zbwang,

Thank you for bringing this to our attention! We will investigate.

What procedure did you follow to calculate your ehull?

3

I first retrieve the entries in this (Na-Al-Si-O ) chemical space from MP (with MPRester()) and then use MaterialsProjectCompatibility() to process these entries + the calculated one and next, compute the ehull with PhaseDiagram().

4

Because you mentioned that you re-relaxed the ICSD structure yourself, would you mind sending me your INCAR, POSCAR, and final CONTCAR? I emailed you directly so you don’t have to post to the forum. Thanks.