XRD Reference Data

Several databases of XRD reference data are available from various sources. At DTU Nanolab we do not have direct access to any of the paid databases directly from the analysis software. However, through DTU's library service, DTU Findit, we have access to the Inorganic Crystal Structure Database or ICSD. Access to this data is described below.

It is possible to easily link the Crystallographic Open Database to the Smartlab Studio II software and this database is found free online. You can read more about how to link it to SLSII in the document in LabManager that describes how to download the SLSII software.

Access to the ICSD from DTU

Go to findit.dtu.dk and login. Scroll to the bottom of the front page and find "Other search tools" on the right-hand side. Now go to the page of resources starting with "I" and find the Inorganic Crystal Structure Database. Click on this. Now you will be logged into the ICSD.

Getting a CIF file and exporting reference data to xy format from the ICSD

On the ICSD main page you can run a query to find the available spectra for a given composition. A query will result in a list of entries that are more or less relevant. If possible choose the results with the "high quality data" marker. Check that the data are recorded at a relevant temperature and pressure.

Once you have found a promising entry, click "Detailed View" and now you will see the reference data. At the top of the page you can click "CIF" and export a CIF file with all the information ready to import into the material database in SmartLab Studio II.

Under "visualization" you will see the crystal structure and resulting theta-2theta scan data for Cu ration. Here you can click "interactive visualization" and adjust features. E.g., you can click on the "visualization parameters" tab to adjust the range of 2theta displayed. You can also export the data in xy format if you want to plot them manually next to your measurement data.

Best of luck and let us know if you'd like us to add more information to this page!