Thermoelectric data

Hello,

I am looking for thermoelectric data, and I stumbled on following paper:
https://www.nature.com/articles/sdata201785
which discusses a large set of 48,000 materials for which thermoelectric data was calculated. They reported that the data will also be made available on the Materials Project.

I found it at MPContribs here:
https://portal.mpcontribs.org/carrier_transport/
But it states only 10 000 materials are included.

Can anybody elaborate why, if I understand correctly, not all data seems to be included?

Hi Jasper,

happy you found the Carrier Transport dataset on MPContribs. You’re right that there are only 10k materials uploaded right now. One reason is that we only included materials with a GGA gap > 0.1 in the initial upload. Would you be interested in the other ones, too? If so, I can go back to the original uploads and make sure we have everything up on MPContribs.

thanks,
Patrick

Hello Pattrick,

If that would be possible it would be very interesting for us!

I am now downloading the data both via the MPContribs API and the Materials Project API to match the structural data, was this the appropriate way or am I making things to difficult?

Thanks a lot,
Jasper

Ok, no problem. Francesco Ricci and I will get on it and keep you posted here.

Yes, you’re doing it the appropriate way. If you’re interested in the canonical structures for an MP material, you’d use the materials identifier (“mp-id”) returned by the MPContribs API to retrieve the according structure from the Materials Project via the MPRester in pymatgen. You can use the mpcontribs-client and MPRester in a python notebook to retrieve what you need from both APIs. See the get_started, qsgw_band_structures and matbench_v1 notebooks at https://portal.mpcontribs.org/#work for examples.

Great, that worked for me.

Thanks a lot!

I noticed an incredible amount of extra materials were uploaded. Thanks a lot! Is it complete now, or do I better wait a while longer?

Thanks in advance,
Jasper

Hi Jasper,

I was about to send you an update :slight_smile: Yes, the data is complete now (47736 materials). There are currently 45 columns in the overview table plus a handful of according temperature-doping dependencies for each contribution/material. Feel free to retrieve what you need via the MPContribs API or the download options on the dataset page. The latter respects any search filters you apply and I’ll be adding range sliders soon, too. I’ll make sure to reach out if @fraricci and I decide to update/change data.

best,
Patrick

Hey Pattrick,

Great! I was eagerly following :wink:
That is perfect, I will start using it immediately via the API.
I am must say I am truly thankful for the efforts of you both.
It will certainly make a big impact in my project!

Kind regards,
Jasper

To be sure: For the Seebeck coefficients and the conductivities, the maximum eigenvalues (min for the thermal conductivity) of the tensors are reported.

I will however mostly be using the power factors. Do I understand correctly that these values, like the effective masses, are the average eigenvalues of the resulting power factor tensors, given a temperature of 300K and doping of 10¹⁸ cm⁻³?

Thanks,
Jasper

Do I understand correctly that these values, like the effective masses, are the average eigenvalues of the resulting power factor tensors, given a temperature of 300K and doping of 10¹⁸ cm⁻³?

Yes, that’s correct.