Data · dataset · 2019
Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression
Listed in Materials Cloud Archive
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide.
Description
By combining the MHM with a forcefield, we efficiently screen vast portions of the configurational space with large simulation cells containing up to 96 atoms. Our search reveals two structures of methylammonium iodide perovskite (MAPI) that are substantially lower in energy than the well-studied experimentally observed low-temperature orthorhombic phase.
The data set containing approximately ~180,000 crystal structures is provided.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/f48jq-ry506 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:2019.0003/v1 ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/f48jq-ry506 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- Force field GULP · MAPI Perovskites · Minima hopping method · Structure prediction · VASP SCAN functional
- Inferred from text
- Inorganic chemistry 74% · Simulation 75%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | f48jq-ry506 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:group:3402 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (74%) |
| concepts[method].local:method:simulation | enrichment · archive materialscloud org | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[topic].invenio_subject:archive_materialscloud_org:force-field-gulp | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:mapi-perovskites | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:minima-hopping-method | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:structure-prediction | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:vasp-scan-functional | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |