| Description | Elasticity matrix and bulk modulus of AuZr in AFLOW crystal prototype AB3_cP8_223_a_c (Cr$_{3}$Si ($A15$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_522001334180_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
|---|---|
| Species
The supported atomic species.
| Au, Zr |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
| Content Origin | The raw elasticity tensor was found in the aflow.org repository using the AFLUX search API. The coordinate file was downloaded from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Au1Zr3_ICSD_58630/ARUN.AGL_14_SF_1/CONTCAR.relax.vasp and processed with aflow command-line utility version 4.1.0. Access date: 2026-08-28. Aflowlib Unique IDentifier: aflow:d7af12a25c0d430e. |
| Data Method | computation |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Implementer |
I Nikiforov Ellad B. Tadmor |
| Published on KIM | 2026 |
| How to Cite |
This Reference Data originally published in [1-2] is archived in OpenKIM [3-4]. [1] Esters M, Oses C, Divilov S, Eckert H, Friedrich R, Hicks D, et al. aflow.org: A web ecosystem of databases, software and tools. Computational Materials Science [Internet]. 2023Jan;216:111808. Available from: http://dx.doi.org/10.1016/j.commatsci.2022.111808 doi:10.1016/j.commatsci.2022.111808 [2] Oses C, Esters M, Hicks D, Divilov S, Eckert H, Friedrich R, et al. aflow++: A C++ framework for autonomous materials design. Computational Materials Science [Internet]. 2023Jan;217:111889. Available from: http://dx.doi.org/10.1016/j.commatsci.2022.111889 doi:10.1016/j.commatsci.2022.111889 [3] Nikiforov I, Tadmor EB. [Internet]. OpenKIM; 2026. Available from: https://openkim.org/cite/RD_000366926441_000 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| RD_000366926441_000 |
| Citable Link | https://openkim.org/cite/RD_000366926441_000 |
| KIM Item Type | Reference Data |
| Properties
Properties as defined in kimspec.edn.
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