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_fntc5qo6ltn0_0
CS_cxkfpv71e8qt_0
CS_x5k65re9tbea_0
CS_i5ljpffcwcdx_0
CS_sicphgmyssg9_0
CS_ofxh225358mq_0
Calculated Properties
ColabFit ID DS_hvx1spm3gmia_0
Files colabfitspec.json

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