The AFLOW Library of Crystallographic Prototypes: Part 1

Journal Article (Journal Article)

An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laboratory's Crystal Lattice Structures web page, which contained nearly 300 crystal structures, including a majority of those which were given Strukturbericht designations. This article presents the updated version of the database, now including 288 standardized structures in 92 space groups. Similar to what was available on the web page before, we present a complete description of each structure, including the formulas for the primitive vectors, all of the basis vectors, and the AFLOW commands to generate the standardized cells. We also present a brief discussion of crystal systems, space groups, primitive and conventional lattices, Wyckoff positions, Pearson symbols and Strukturbericht designations. The web version of this database is located at

Full Text

Duke Authors

Cited Authors

  • Mehl, MJ; Hicks, D; Toher, C; Levy, O; Hanson, RM; Hart, G; Curtarolo, S

Published Date

  • August 1, 2017

Published In

Volume / Issue

  • 136 /

Start / End Page

  • S1 - S828

International Standard Serial Number (ISSN)

  • 0927-0256

Digital Object Identifier (DOI)

  • 10.1016/j.commatsci.2017.01.017

Citation Source

  • Scopus