Visualizing Crystal Structures: An interactive group classroom activity

By Susan Gentry1, Tanya Faltens2

1. University of California, Davis 2. Purdue University

Published on



NaCl Unit Cell(110) Plane(110) plane(111) plane

Materials Division Best Paper Award 2018This learning activity guides students through the visualization of three-dimensional crystal structures using the software package Ovito. Students work in groups manipulating crystal structures on their personal computers, ranking the planar densities of the (100), (110), and (111) planes in face-centered cubic (FCC) and NaCl crystal structures. The activity can be performed in a 50 minute lecture session, in a lab or discussion section, or as homework.

Ovito is an open access visualization tool that can be used with computational materials science data. In this activity, Ovito is utilized for visualizing atoms with specific positions corresponding to their unit cell. The unit cells are then rotated or sliced along specific planes. Ovito can also be used for visualizing output from nanoHUB simulations of structures, including LAMMPS (Molecular Dynamics) output files created by tools such as the Nanomaterial Mechanics Explorer.

The full lesson is accessible in the Supporting Documents tab, with sections zipped together. Instructions for using Ovito are included, along with Ovito input files for crystal structures including body-centered cubic, simple cubic, NaCl, CsCl, diamond cubic, and zincblende. These files are provided to facilitate extension of this activity to other crystal structures and course activities.

See the citations for educational research done using this activity.  The 2018 ASEE paper on this activity won the Materials Division Best Paper Award.

Learning Objectives

After completing this activity you will be able to:

  1. Use Ovito to upload structure files and plot specific crystallographic planes.

  2. Identify body-centered cubic (BCC), face-centered cubic (FCC), simple cubic, and NaCl crystal structures.

  3. Rank the atomic planar densities of several combinations of crystal structure/plane.

  4. Identify a unit cell provided a larger set of atoms (such as a 2x2x2 unit cell arrangement).

  5. State similarities and differences for two FCC crystal structures: a metal (FCC) and a ceramic (NaCl).


Assumed Prior Knowledge

  • Miller indices

  • Metallic crystal structures

  • Calculating atomic planar density


Note from Authors

If you have used "Visualizing Crystal Structures: An interactive group classroom activity" personally, or in class, we would like to hear your feedback.  

You can contact us via the nanoHUB messaging system or respond in the question and answer forum for this resource. We can also be reached via e-mail at and

We reported preliminary results on the effectiveness of this activity at the ASEE 2017 Annual Conference (Materials Division) and updated the activity to improve its effectiveness (use the 2017 zipped file). We are currently performing a more in-depth study on the student learning gains and persistence of these gains.  

If you would like to participate in a multi-classroom, multi-university study using this activity, please let us know! 


Callister W.D. and Rethwisch D.G., Materials Science and Engineering: An Introduction, 8th edition, 2010, Chapter 5.

Shackelford J.F., Introduction to Materials Science for Engineers, 8th edition, 2015, Chapter 3.

Cite this work

Researchers should cite this work as follows:

  • Susan Gentry, Tanya Faltens (2016), "Visualizing Crystal Structures: An interactive group classroom activity,"

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