Create a perovskite composition file in NOMAD

Jesper Jacobsson
27 steps
2 minutes

Nomad-Lab

Navigate to [https://nomad-lab.eu/prod/v1/staging/gui/about/information](https://nomad-lab.eu/prod/v1/oasis/gui/about/information)

Go to publish in the top left corner and chose uploads from the drop down menue

Click on "Create a new upload"

Give a name to this upload. This could be aneything

Click "save" to save the upload with the new name

To create a new perovskite composition object click on "Create from schema"

Give a name to this perovskite composition file that make sence Could for example be "lab-standard-101" or "MAPbI3" Then make sure that "Build-in-schema" is selected Then chose "Perovskite Composition" from the drop down menue

Click "Create"

You are now reaching a view where you can start entering data. Should you get avay from this view, you will reach it by pressing "data" in the horizontal menue at the top You can now enter the top level data.

To enter data for an A-ion, press the "+" on the right of the ions_a_site subsection

You are then geting a panel to the right with a lot of datafields relevant for the ions. Most of those data fields can be populated automatically. If your ion is in the database, you will only need to provide the identity of the ion, which could be done in a few different ways, and the coefficient. If your ion not is in the database, please see the instructions for how to add a new ion to the database

Imaging that we would like to add a Cs-ion One way to do this is to write the ion abbreviation (i.e. Cs) in the "system" field. Then chose the right ion from the dropdown list. If there are several alternatives, look for somthign that ends in "\_perovskite_ion.archive.json"

Add the stochiometric coefficient

Click the save icon in the top right corner. This will automaticaly use the selected ion object to populate the remaining data for the ion. Please, take a moment to check if the populared data corresponds to the ion you intend to use

If you would like to add another A-ion, press the "+" on the right of the a_ion subsection

This generates a new line reprecenting a new ion. Clicking on the arrow at the right end of that line will take you to the ion data fields to fill in

An alternative way of finding data for the ion is to click on the pen in the right end of the "system" field

Click the "Type your query or keyword here" field and write the abbreviation of the ion. For exampel "MA"

Check the search results at the bottom and see if you find something that looks like your ion and click on that.

Now you can fill in the coefficient, press save, and check that the populated data looks correct as before.

Do the same for the B-ions and the X-ions

Notice that when you press save, the long_form and short_form fields gets populated automatically based on the ions you have selected

To add an additive, press on the "+" on the right of the additives subsection To add several additives, press "+" one time for each additive to add Impurities works the same way as additives

You can now add data for each additive (and impurity) Note that amounts either is given as "per cm^3" or as "mass_fractions"

Additives and impurities have one subsection called "pure substance" Clicking on the plus takes you to a section with additional data fields

Those data fields are linked to PubChem (<https://pubchem.ncbi.nlm.nih.gov/>) If you provide one of the smiles, the cas-number, the inchi, the inchi-key, or the iupac name, and then press the save icon in the top right corner, the backend is trying to automatically populate the rest of the data if it is available in the PubChem database. Those data is not automattically transfered to the top level fields for the additive or impurity, but it is eaily to manually transfer the data by copying and pasting the relevant fields.

Remember to save the data you have entered