Welcome to the Bulk modulus component of our toolkit

The cif-file for compound Cd0.4Mn0.6Te reported to have B = 42.3 GPa

It is developed based on 2500 data points as reported in "TE design lab" database http://www.tedesignlab.org/. In order to obtain a predictive model, various properties of atoms as well as some details of crystal structures were used to build a Random Forest regression model.

Obtaining prediction is easy

Prediction for the compound under investigation is done based on information extracted from its crystallographic information (cif) file. The tool has been tested to work with cif-files as reported in the ICSD database [Hall, S. R., Allen, F. H. and Brown, I. D. (1991). "The Crystallographic Information File (CIF): A New Standard Archive File for Crystallography", Acta Cryst., A47, 655-685 or http://www.iucr.org/__data/assets/pdf_file/0019/22618/cifguide.pdf]

In order to get the prediction of Bulk modulus (B), the user should simply upload corresponding cif-file.



  • A. Furmanchuk, A. Agrawal, A. Choudhary, "Predictive analytics for crystalline materials: bulk modulus", RSC Advances, 2016, 6, 95246 - 95251. [url]