Data · dataset · 2026
Research data for manuscript titled "Cation-driven trends in the high-pressure structural chemistry of metal hexaborides".
Listed in University of Manchester figshare
<p dir="ltr">Optimised metal hexaboride structures used in calculations for "Cation-driven trends in the high-pressure structural chemistry of metal hexaborides".
Description
All geometry optimisations were conducted using the PBE functional in VASP version 6.5.1. The dataset includes the optimised geometries of MB<sub>6</sub> (M = Ca, Ba, Sr, Y, La, Th) for the <i>Pm-3m, Cmcm, Cmmm, I4/mmm and Im3 </i>structures between pressures of 0 and 160 GPa with 20 GPa increments. </p><p dir="ltr">MB<sub>6</sub> variants have been shown to undergo structural transitions under pressure.
This work looks to understand trends in structural transitions between different cations and understand the bonding mechanisms within the 3/4+ metal hexaborides. </p>
Links
Where it is published
- DOI doi.org/10.48420/33183969.v1 ↗
DOI / persistent id · from figshare manchester ac uk
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from figshare manchester ac uk
Topics
- From keywords
- Chemistry · Density functional theory · Earth & Environmental Science
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| University of Manchester figshare | oai:figshare.com:article/33183969 | 18 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | mapping · figshare manchester ac uk | vocabulary-mapper@1.0.0 | keywords['Density functional theory'] |
| description | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| title | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/title |