Potential energy per atom inconsistent with e_above_hull (LiCl entries)

Materials Project
1

Greetings!

I recently came across two LiCl entries on the Materials Project that left me a bit puzzled. Using mpr.summary.search, I got the uncorrected_energy_per_atom values for the following entries:

mp-1185319: -6.291 eV/atom
mp-22905: -3.688 eV/atom

Despite this large difference in uncorrected energies, the e_above_hull for both structures differs by less than 0.01 eV. (a separate question about why e_above_hull of neither entries is zero though the decomposed entry is mp-22905)

Did I miss something here? I feel the potential energy per atom of mp-1185319 might not be right.

Thanks,
Chuhong

2

Hey @chuhong_wang, take a look at our documentation about energy corrections used in calculating hull energies, and this forum thread

3

Thanks! turns out I did miss something - the two entries were calculated using different functionals.