Methods in Analytical Techniques (EN 414) – Spring 2020

Information for Crystallography

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1. Crystallographic databases

a) https://icsd.fiz-karlsruhe.de

b) Crystallography open database (COD): http://www.crystallography.net/cod/search.html

c) American Mineralogist Crystallographic software:

http://rruff.geo.arizona.edu/AMS/amcsd.php

d) https://www.ccdc.cam.ac.uk/structures/?

Download .cif (Crystallographic information file) from the above mention databases and
it can be opened by Profex, VESTA and GSAS II.

1. Profex: https://www.profex-xrd.org/ for Windows, Linux and Mac OS.

Features: Basic search and match, indexing, Diffractogram plotting.

2. VESTA: https://jp-minerals.org/vesta/en/download.html for Windows, Linux and Mac
OS.

Features: Best for 3D visualization. Crystallographic information, Wyckoff notation, atomic

positions, new unit cell formation, equivalent positions, powder diffraction pattern
calculation, reflection, structure factor, Fourier synthesis, slicing/sectioning, reciprocal
space, lattice transformation.
3. Powdercell: http://www.ccp14.ac.uk/ccp/web-
mirrors/powdcell/a_v/v_1/powder/e_cell.html, for Windows only, can not open .cif files.
Features: Phase composition, symmetry, strain, grain size, crystal transformation,
diffractogram, crystallographic information, .

4. GSAS II: https://subversion.xray.aps.anl.gov/trac/pyGSAS/wiki/InstallWindows for all

platforms.

Features: XRD Pattern indexing, crystallite size and micro-strain.

Additional resources:

https://www.unf.edu/~michael.lufaso/crystallo_software.html

http://www.ccp14.ac.uk/mirror.htm

https://www.iucr.org/