retrieving work function from MP

Matminer
1

Hi,

I would like to retrieve workfunction that is available at Materials Project.

For example, look at: https://materialsproject.org/materials/mp-72/ ; here I would like to retrieve the ‘Surfaces’ table (Located above the Elasticity data) and place it in a data frame.

Can this be done using matminer’s MPDataRetrieval? If not, could you please suggest alternatives?

Also, if anyone is familiar, please suggest other databases from where I can retrieve calculated/experimental information about work functions, electron affinities, ionization potentials?

Thanks.

Nitin

2

Hi Nitin,

Unfortunately, MPDataRetrieval can only access properties that are available through the Materials API:

https://www.materialsproject.org/open

https://www.materialsproject.org/docs/api

Actually, I do not know of any tool that can get this data. I would suggest

i) contacting Materials Project help (click “forum” at bottom of page)

ii) checking out the paper, which might include the work functions as part of their data set submission:

R. Tran, Z. Xu, B. Radhakrishnan, D. Winston, W. Sun, K. A. Persson, S. P. Ong, Surface Energies of Elemental Crystals, Scientific Data, 2016, 3:160080 doi: 10.1038/sdata.2016.80.

Also, if anyone is familiar, please suggest other databases from where I can retrieve calculated/experimental information about work functions, electron affinities, ionization potentials?

You might try the Citrine search engine (https://citrination.com/users/sign_in)

···

On Thursday, March 28, 2019 at 3:40:01 PM UTC-7, Nitin Kumar wrote:

Hi,

I would like to retrieve workfunction that is available at Materials Project.

For example, look at: https://materialsproject.org/materials/mp-72/ ; here I would like to retrieve the ‘Surfaces’ table (Located above the Elasticity data) and place it in a data frame.

Can this be done using matminer’s MPDataRetrieval? If not, could you please suggest alternatives?

Also, if anyone is familiar, please suggest other databases from where I can retrieve calculated/experimental information about work functions, electron affinities, ionization potentials?

Thanks.

Nitin