This dataset contains structure files and results of density functional theory (DFT) calculations for the 12R (ground state) and 10H (metastable at ambient temperature) polytypes of BaCe0.25Mn0.75O3 (BCM). Starting from the experimentally determined average crystal structures, the structures were generated by sampling of the magnetic (12R and 10H) and atomic (10H) configurations based on DFT energies.
Dataset Metadata
| Author |
slany
|
| Maintainer Email |
Stephan.Lany@nrel.gov
|
| DOI |
10.17025/1532370
|
| Institution |
National Renewable Energy Laboratory
|
| Capability Node |
NREL FPMT for Advanced Water Splitting Pathways
|
| Technology Type |
STCH
|
| Data Source Type |
Modeling and Simulation
|
| Sample Barcode |
|
| Sample Name |
|
| Collection Date |
06/25/2019
|
| Comments |
|
| Measurement Types |
|
| Measurement Type Other |
None
|
Additional Info
| Author |
slany
|
| Updated |
January 5, 2021, 15:49 (UTC)
|
| Created |
May 21, 2019, 19:04 (UTC)
|
