Mp-1049295 formation energy is too low

Materials Project
1

Predicted Formation Energy [-4.418 eV/atom]
Experimental Heat of Formation (298K): -2.641 eV/atom

2

Thanks! I think you are correct, this is way below the energy of the other MgCr2O4 phases included cubic (1.78 eV/atom higher).

I thought we normally check for anomalous inverse hull distance before releases but maybe this broke through. @tschaume what do you think?

3

Thanks for looking into it!

mp-771082 looks a little suspiciously low too?

4

Hi Jens,

Sorry for the late reply, I think the team has been busy due to NERSC downtime which has taken out the legacy website, leading to lots of issues with the non-USA Materials Project users who depended on that site since the new site rollout was mostly USA.

After we finish working through that we should really look at these nonphysical energies. Having the inverse hull distance as something to display and search on would really help here I think, i.e. any ternary or higher phase with a huge inverse hull distance likely has a problem.

@tschaume @munrojm does this sound reasonable?

5

Currently, we are working on a new build where both of these problems appear to be resolved. I think binning ternary+ phases with large inverse hull distances to look at after a build is a good idea.

– Jason