Sylvian Cadars^1*, Olivier Masson¹, Jean-Paul Laval¹, Firas E. Shuaib¹, Gaelle Delaizir¹, Andrea Piarristeguy², Assil Bouzid¹

1 Institut de Recherche sur les Céramiques (IRCER), UMR CNRS 7315-Université de Limoges, France

2 ICGM, Univ Montpellier, CNRS, ENSCM, Montpellier, France

* Corresponding authors emails: sylvian.cadars@unilim.fr

DOI10.24435/materialscloud:rz-hk [version v1]

Publication date: Jan 07, 2025

How to cite this record

Sylvian Cadars, Olivier Masson, Jean-Paul Laval, Firas E. Shuaib, Gaelle Delaizir, Andrea Piarristeguy, Assil Bouzid, Insights into the structural complexity and local disorder of crystalline AsTe₃ from semi-automated first-principles modelling, Materials Cloud Archive 2025.3 (2025), https://doi.org/10.24435/materialscloud:rz-hk

Description

A semi-automated protocol largely based on AiiDA has been developed and exploited to explore the yet-unsolved crystal structure of the recently-discovered AsTe₃ material with potential thermoelectric applications due to its ultralow thermal conductivity. The workflow involves different steps of increasing precision and computational cost, in a sequential approach to generate, refine and evaluate model AsTe₃ structures based on supercells of elemental-Te from the stand point of As/Te chemical disorder. Our studies shed light on the structural complexity that has prevented, to this day, a direct structure determination of the recently-discovered crystalline AsTe₃ material, despite the new synthesis protocol that has led to its obtention in a pure and fully crystalline phase, by congruent crystallization from the parent AsTe₃ glass. Structural models of crystalline AsTe₃ reveal a composition based on an intergrowth of subnanometric As₂Te₃ and Te domains with potentially defected interfaces that intimately interfere with the electronic properties of this material. This repository contains data generated in the course of the structure-construction-and-evaluation protocol for subsets of AsTe₃ structural models obtained at different steps of the workflow, with the full provenance included, in the form of an AiiDA archive. Scripts and workchains developped specifically for this study are also privided, along with the atomic structures of the most relevant AsTe₃ models identified, in common file formats for researchers not familiar with AiiDA databases.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:42674004384a880d6a5e4b622100b2fa	9.0 KiB	File describing the content of all archives included in the of the record
all_structures_and_data_dicts.tar.gz MD5md5:5135ab72cf34d301cb7082fe248668c9	9.8 MiB	AiiDA archives containing groups of candidate model AsTe3 structures (as SingleFile or StructureData nodes) obtained at each step of the structure-construction and evaluation workflow. Each group also contains a Dict of metadata. This archive does not include provenance.
AsTe3_Te-based_sc181_relaxed_refined_fixed_cell_accurate_processes.tar.gz MD5md5:ee71ef6fe41e6b15e06ec3aebea461f1	634.1 MiB	AiiDA archive with with full provenance containing using as a reference point the relaxations of model AsTe3 structures with cell parameters fixed to parameters derived from XRD data. Data associated to all ancestor processes and data may be obtained by moving backward along the provenance architecture (e.g. using AiiDA QueryBuilder), as described in README file and in the paper.
structure_files.tar.gz MD5md5:5fe97a71456f2c9eeb0af1fccfe99f83	2.2 MiB	Structures and CIF and VASP POSCAR (.vasp extension) formats and CSV files containing structures metadata.
scripts_workflows_parameters.tar.gz MD5md5:bc40908fe9a48861f80fd691249c7d64	91.8 KiB	Scripts, workchain, and relaxation parameter files used to produce all steps of the structure-construction-and-evaluation workflow

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International. Usage of data, scripts and workchains in the report should cite the work of S. Cadars et al. Phys. Chem. Chem. Phys. 2024, DOI: https://doi-org/10.1039/D4CP02941K
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

thermoelectrics chemical disorder structural models automation electronic-structure-property relationship structural complexity