| Title
A single sentence description.
|
Elastic constants for AlCrFe in AFLOW crystal prototype ABC2_cF16_225_a_b_c at zero temperature and pressure v001 |
|---|---|
| Description | Given the zero-pressure, zero-temperature structure of AlCrFe in AFLOW crystal prototype ABC2_cF16_225_a_b_c, this Test computes the corresponding elastic constants using numerical differentiation. By default, the Hessian of the energy w.r.t. strain is used, but depending on the computed uncertainty and material symmetry violation, the Jacobian of the stress w.r.t. strain may be used instead. |
| Species
The supported atomic species.
| Al, Cr, Fe |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computer generated |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Published on KIM | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Elastic constants for AlCrFe in AFLOW crystal prototype ABC2_cF16_225_a_b_c at zero temperature and pressure v001 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_992582247845_001 [2] Nikiforov I, Tadmor EB. Elastic constants for arbitrary crystals at zero temperature and pressure v001. OpenKIM; 2025. doi:10.25950/922d328f [3] 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 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_992582247845_001 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| ElasticConstantsCrystal_ABC2_cF16_225_a_b_c_AlCrFe__TE_992582247845_001 |
| Citable Link | https://openkim.org/cite/TE_992582247845_001 |
| KIM Item Type | Test |
| Driver | ElasticConstantsCrystal__TD_034002468289_001 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.4 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | ElasticConstantsCrystal_ABC2_cF16_225_a_b_c_AlCrFe__TE_992582247845_000 |
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