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Towards an interoperable perovskite description or how to keep track of 300 perovskite ions

Maqsood, Ayman ; Näsström, Hampus ; Chen, Chen ; Qiutong, Li ; Luo, Jingshan ; Chakraborty, Rayan ; Blum, Volker ; Unger, Eva LU ; Draxl, Claudia and Márquez, José A. , et al. (2025) In Nature Communications 16(1).
Abstract

Hybrid perovskites are interesting optoelectronic materials. The perovskite ABX3 structure offers a vast compositional space, and we have identified over 300 perovskite ions. This flexibility enables tuneable properties and has significantly contributed to the success of perovskite optoelectronics. However, this diversity also leads to confusion, ambiguity, and inconsistencies causing challenges for data mining and machine learning applications. To address this issue, we propose guidelines and a JSON schema to standardize the reporting of perovskite compositions. The schema adheres to IUPAC recommendations and is designed to make data both human- and machine-readable. It captures key descriptors such as perovskite... (More)

Hybrid perovskites are interesting optoelectronic materials. The perovskite ABX3 structure offers a vast compositional space, and we have identified over 300 perovskite ions. This flexibility enables tuneable properties and has significantly contributed to the success of perovskite optoelectronics. However, this diversity also leads to confusion, ambiguity, and inconsistencies causing challenges for data mining and machine learning applications. To address this issue, we propose guidelines and a JSON schema to standardize the reporting of perovskite compositions. The schema adheres to IUPAC recommendations and is designed to make data both human- and machine-readable. It captures key descriptors such as perovskite composition, molecular formula, SMILES representation, IUPAC name, and CAS number for each ion. To facilitate adoption, we have developed utilities to automatically generate comprehensive and standardized perovskite descriptions from standard ion abbreviations and stoichiometric coefficients. Additionally, we provide a curated database of all identified perovskite ions with associated descriptive data.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Nature Communications
volume
16
issue
1
article number
8725
publisher
Nature Publishing Group
external identifiers
  • pmid:41027909
  • scopus:105017663169
ISSN
2041-1723
DOI
10.1038/s41467-025-64325-x
language
English
LU publication?
yes
id
421c1527-ab52-4ebf-a845-0141c458525b
date added to LUP
2025-11-21 12:35:39
date last changed
2025-11-22 03:00:10
@article{421c1527-ab52-4ebf-a845-0141c458525b,
  abstract     = {{<p>Hybrid perovskites are interesting optoelectronic materials. The perovskite ABX<sub>3</sub> structure offers a vast compositional space, and we have identified over 300 perovskite ions. This flexibility enables tuneable properties and has significantly contributed to the success of perovskite optoelectronics. However, this diversity also leads to confusion, ambiguity, and inconsistencies causing challenges for data mining and machine learning applications. To address this issue, we propose guidelines and a JSON schema to standardize the reporting of perovskite compositions. The schema adheres to IUPAC recommendations and is designed to make data both human- and machine-readable. It captures key descriptors such as perovskite composition, molecular formula, SMILES representation, IUPAC name, and CAS number for each ion. To facilitate adoption, we have developed utilities to automatically generate comprehensive and standardized perovskite descriptions from standard ion abbreviations and stoichiometric coefficients. Additionally, we provide a curated database of all identified perovskite ions with associated descriptive data.</p>}},
  author       = {{Maqsood, Ayman and Näsström, Hampus and Chen, Chen and Qiutong, Li and Luo, Jingshan and Chakraborty, Rayan and Blum, Volker and Unger, Eva and Draxl, Claudia and Márquez, José A. and Jacobsson, T. Jesper}},
  issn         = {{2041-1723}},
  language     = {{eng}},
  number       = {{1}},
  publisher    = {{Nature Publishing Group}},
  series       = {{Nature Communications}},
  title        = {{Towards an interoperable perovskite description or how to keep track of 300 perovskite ions}},
  url          = {{http://dx.doi.org/10.1038/s41467-025-64325-x}},
  doi          = {{10.1038/s41467-025-64325-x}},
  volume       = {{16}},
  year         = {{2025}},
}