Fast estimation of crystal densities.
A simple, efficient and accurate method for the estimation of crystal densities is of interest for different applications. By analysis of the Cambridge Structural Database (CSD) we derived an average atom volume method to estimate the cell volume for a given formula and Z value. This method extends the work of Mighell et al. (1987) by inclusion of the thermal expansion and error estimation.
Hofmann
Detlef Walter Maria
DW
Department of Computer Science, University of Bonn, Römerstrasse 164, 53117 Bonn, Germany. detlef.hofmann@gmd.de