The AFLOW Library of Crystallographic Prototypes: Part 2

TL;DR

This paper expands the AFLOW crystallographic prototype library with 302 new structures, covering all space groups, to facilitate high-throughput materials discovery through automated structure generation.

Contribution

It introduces an additional set of 302 crystal prototypes, completing the full library of 590 structures across all 230 space groups for automated materials design.

Findings

Library now covers all 230 space groups.

Includes detailed discussions on crystallography concepts.

Provides accessible online database of prototypes.

Abstract

Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic generation of these materials, we developed $\textit{The AFLOW Library of Crystallographic Prototypes}$ $\unicode{x2014}$ a collection of crystal prototypes that can be rapidly decorated using the AFLOW software. Part 2 of this work introduces an additional 302 crystal structure prototypes, including at least one from each of the 138 space groups not included in Part 1. Combined with Part 1, the entire library consists of 590 unique crystallographic prototypes covering all 230 space groups. We also present discussions of enantiomorphic space groups, Wigner-Seitz cells, the two-dimensional plane groups, and the various different space group notations used throughout crystallography. All structures $\unicode{x2014}$ from both Part 1 and Part 2 $\unicode{x2014}$ are listed in the web version of the library available at aflow.org/CrystalDatabase.