Dataset
HEA25_high_entropy_transition-metal_alloys
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| Name | HEA25_high_entropy_transition-metal_alloys |
|---|---|
| Extended ID | HEA25_high_entropy_transition-metal_alloys__Lopanitsyna-Fraux-Springer-De-Ceriotti__DS_hvx1spm3gmia_0 |
| Description | Dataset from "Modeling high-entropy transition-metal alloys with alchemical compression". Includes 25,000 structures utilized for fitting the aforementioned potential, with a focus on 25 d-block transition metals, excluding Tc, Cd, Re, Os and Hg. Each configuration includes a "class" field, indicating the crystal class of the structure. The class represents the following: 1: perfect crystals; 3-8 elements per structure, 2: shuffled positions (standard deviation 0.2\AA ); 3-8 elements per structure, 3: shuffled positions (standard deviation 0.5\AA ); 3-8 elements per structure, 4: shuffled positions (standard deviation 0.2\AA ); 3-25 elements per structure. Configuration sets include divisions into fcc and bcc crystals, further split by class as described above. |
| Authors |
Nataliya Lopanitsyna Guillaume Fraux Maximilian A. Springer Sandip De Michele Ceriotti |
| DOI |
10.60732/7766f043
https://commons.datacite.org/doi.org/10.60732/7766f043 https://doi.datacite.org/dois/10.60732%2F7766f043 https://doi.org/10.60732/7766f043 Cite as: Lopanitsyna, N., Fraux, G., Springer, M. A., De, S., and Ceriotti, M. "HEA25 high entropy transition-metal alloys." ColabFit, 2024. https://doi.org/10.60732/7766f043. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (4.11%) Au (4.01%) Co (4.08%) Cr (4.08%) Cu (4.02%) Fe (3.98%) Hf (3.95%) Ir (4.06%) Lu (3.77%) Mn (4.05%) Mo (4.0%) Nb (4.01%) Ni (4.12%) Pd (4.06%) Pt (3.98%) Rh (4.04%) Ru (4.05%) Sc (3.84%) Ta (3.99%) Ti (3.92%) V (4.01%) W (3.92%) Y (3.97%) Zn (4.0%) Zr (3.96%) |
| Number of Configurations | 25,627 |
| Number of Atoms | 1,063,680 |
| Links |
https://doi.org/10.24435/materialscloud:73-yn http://doi.org/10.48550/arXiv.2212.13254 |
| Configuration Sets by Name |
HEA25_high_entropy_transition-metal_alloys_fcc_crystal_class_3 — fcc crystal, class 3 configurations from HEA25_high_entropy_transition-metal_alloys HEA25_high_entropy_transition-metal_alloys_fcc_crystal_class_4 — fcc crystal, class 4 configurations from HEA25_high_entropy_transition-metal_alloys HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_1 — bcc crystal, class 1 configurations from HEA25_high_entropy_transition-metal_alloys HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_2 — bcc crystal, class 2 configurations from HEA25_high_entropy_transition-metal_alloys HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_3 — bcc crystal, class 3 configurations from HEA25_high_entropy_transition-metal_alloys HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_4 — bcc crystal, class 4 configurations from HEA25_high_entropy_transition-metal_alloys |
| Configuration Sets by ID |
CS_cxkfpv71e8qt_0 CS_fntc5qo6ltn0_0 CS_i5ljpffcwcdx_0 CS_ofxh225358mq_0 CS_sicphgmyssg9_0 CS_x5k65re9tbea_0 |
| Calculated Properties | |
| ColabFit ID | DS_hvx1spm3gmia_0 |
| Files | colabfitspec.json |
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