I want to calculate the density for example, BaTiO3 or PbTiO3 or any material which have a cif file.
My question is that if there is any software to calculate the density theoretically from cif file (or other crystallography formats like mol2 or sdf)?
Try opening your .cif file with a text editor and look for "_exptl_crystal_density_diffrn", the calculated density should be there. Alternatively, upload it here - http://publcif.iucr.org/services/tools/printcif.php
Try opening your .cif file with a text editor and look for "_exptl_crystal_density_diffrn", the calculated density should be there. Alternatively, upload it here - http://publcif.iucr.org/services/tools/printcif.php
Moreover, you can calculate it yourself - d = ZM/NV, where Z = number of atoms in the unit cell, M - molar mass, N - Avogadro constant, V - unit cell volume
Unit cell volume should also be in the .cif file, otherwise you can calculate it via unit cell dimensions...
If you have an error in your composition (i.e. replaced an atom in a known structure by other type), or an incomplete CIF file as output by some Rietveld refinement programs, PublCIF won't help you. It only lists the value in the CIF file. However, you can use checkCIF for this task: look at the Dx,g cm-3 line in the report.
http://checkcif.iucr.org/
as was already said, every cif file "should" contain at least the calculated (teoretical) density of the compound. If not, almost every program for crystal structure visualization can display it, for instance, in diamond, crystalmaker, or vesta.
When you do chechcif in IUCr website you will get the density details also or else you can calculate the packing efficiency in wingx also.
PublCIF and checkCIF does not work with all cif files
I want software which are able to calculate the density
thanks
Please remember this awesome Panalytical training session for: Introduction to quantitative X-ray texture analysis
Almost all physical properties of crystalline materials strongly depend on the crystal orientation. In practice, most commonly used artificial and natural solid materials are polycrystalline and show a texture, a non-random orientation distribution of the crystallites. Therefore the materials properties can only be determined if the texture of a sample is known.
X-ray diffraction is a widely used technique to determine preferred orientations from pole figures. The webinar gives a short introduction to quantitative texture analysis for the materials scientist.
Webinar details
Date: December 3, 2013
Time: 10:00 AM - 11:00 AM EST (4:00 PM - 5:00 PM CET)
Panelist information:
Hans te Nijenhuis studied Applied Physics at the Delft University of Technology in the Netherlands, with a focus on the field of physical crystallography. He obtained a PhD degree in Solid State Physics at the University of Nijmegen with a thesis on gas phase deposition of epitaxial layers. Afterwards he joined PANalytical (Almelo, the Netherlands) and is now working in the department Product Management X-ray diffraction.
http://www.linkedin.com/groupItem?view=&gid=2683600&type=member&item=5809718565762269188&qid=791f3448-4de8-465b-afcf-fbd6c8cb627a&trk=groups_most_recent-0-b-ttl&goback=%2Egde_2683600_member_5812013242498711555%2Egmr_2683600%2Egde_2683600_member_5812013242498711555%2Egmr_2683600
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