Symmetry-adapted distortion modes as descriptors for materials informatics

Prasanna V. Balachandran*, Nicole A. Benedek, James M. Rondinelli

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Scopus citations


In this paper, we explore the application of symmetry-mode analysis for establishing structure-property relationships. The approach involves describing a distorted (low-symmetry) structure as arising from a (high-symmetry) parent structure with one or more static symmetry-breaking structural distortions. The analysis utilizes crystal structure data of parent and distorted phase as input and decomposes the distorted structure in terms of symmetry-adapted distortion-modes. These distortionmodes serves as the descriptors for materials informatics.We illustrate the potential impact of these descriptors using perovskite nickelates as an example and show that it provides a useful construct beyond the traditional tolerance factor paradigm found in perovskites to understand the atomic scale origin of physical properties, specifically how unit cell level modifications correlate with macroscopic functionality.

Original languageEnglish (US)
Title of host publicationInformation Science for Materials Discovery and Design
EditorsTurab Lookman, Krishna Rajan, Francis J. Alexander
PublisherSpringer Verlag
Number of pages10
ISBN (Print)9783319238708
StatePublished - 2015
EventInternational Conference on Information Science for Materials Discovery and Design, 2014 - Santa Fe, Mexico
Duration: Feb 4 2014Feb 7 2014

Publication series

NameSpringer Series in Materials Science
ISSN (Print)0933-033X


OtherInternational Conference on Information Science for Materials Discovery and Design, 2014
CitySanta Fe

ASJC Scopus subject areas

  • Materials Science(all)


Dive into the research topics of 'Symmetry-adapted distortion modes as descriptors for materials informatics'. Together they form a unique fingerprint.

Cite this