Energy per atom in new api ThermoDoc

Materials Project
1

Hi,
When I query the ThermoDoc for mp-21579 (or mp-19177), I see that uncorrected_energy_per atom and energy_per_atom values are the same even though there exist some corrections. I do not know if this is a bug or not. Could you please provide me some info about this? I am also curious about the formation energy. Is it corrected or uncorrected formation energy?

result
result1502×381 33.9 KB

2

Hi @Aras,

This is indeed a bug, and should be fixed with a data update in the next couple of days. Also, the formation energy should contain corrections if applicable to that material.

– Jason

3

@munrojm Thank you very much for the clarification. I have a somewhat similar question about the MPContribs Thermochemistry Data. When I look at the formation enthalpy of BCC Mo, I see that Kubaschewski data is -1306 kj per mole.

Mo
Mo1892×771 50 KB

When I check it via the webpage, I see zero as it should be.

Mo_webpage
Mo_webpage1091×264 30.7 KB

This is also the case for BCC Li, BCC Ta, HCP Cd, Fe2B, CeBr3, MgB2 …

Might there be a bug in MPContribs’ Thermochemistry Data too?

4

Hi @Aras, I will let @tschaume answer this as he oversees MPContribs.

– Jason