Formation energy discrepancy


#1

The formation energies for a particular compound are different in the phase diagram app versus the API or materials detail page. I use the API and the compound was stable two weeks ago, but now it’s unstable. The formation energy of the compound appears to have increased by 300 meV/at. What’s happening here?


#2

What is the MP id? I will take a look.

Miao


#3

The ID is mp-15254 Thanks!


#4

It appears to me that the Ehull of mp-15254 is ZEOR in both phase diagram app and materials detail page.

Miao



#5

Hi miaoliu,

The formation energy is -3.499 in the phase diagram and -3.219 in the materials page. This discrepancy in formation energy is causing a major problem in my calculations. Please advise.

Thanks!


#6

P.S. This discrepancy in formation energies is also found for mp-2741.


#7

I see what you are talking about now. I will investigate and get back to you.

Miao


#8

Hello,

The data have been rebuilt. It seems to me that the inconsistency is gone. Please take a look and let me know if there is a problem.

Miao


#9

Dear Miaoliu,

The same inconsistency occurs with La2O3 and La2Zr2O7 as compared to the phase diagram app for La-Li-Zr_O. Is there any updated for these values?

Thanks a lot!

Leni


#10

Hi Thuy_tran,

This should be a fixed. it was due to an incomplete copy over of data from our DB update. We’ve implemented some new code to ensure this doesn’t happen again.


#11

I got the updated value. Thanks a lot!