Structure of Beryllium Titanium compounds (Be12Ti)


Dear Materials Project Team,

I am interested in Beryllium Titanium intermetallic compounds, especially Be12Ti. Sadly I was unable to find the structure of symmetry I4/mmm (ICSD ID: 616454), which was reported more recent by Zalkin et al. (Shaken, A., Sands, D. E., Bedford, R. G. & Krikorian, O. H. (1961). Acta Cryst. 14, 63-65), than the P6/mmm structure.
Is there any hope, that this structure will be calculated in the near future?



Dear N.Helfer,

If there’s a material you’re interested in and is not in the MP database, you can submit the structure to us and it will be added to our calculation queue.

If you have a .cif file, the easiest way to do this would be to visit the ‘Crystal Toolkit’ page here, import your .cif, and click ‘Submit Structure.’ You can then check your Dashboard for updates on when the calculation completes. This service is called ‘MPComplete’ since you would be helping us complete our database :slight_smile:

Since this I4/mmm structure is in the ICSD, we would likely process it in due course, but MPComplete would be the fastest way to get the structure into the MP database.

More documentation on MPComplete is available here. Hope this helps!