elemental_property_tables

Published: 5 August 2026| Version 1 | DOI: 10.17632/hmn7t92ksv.1
Contributor:
Selin Ada

Description

Elemental property input tables for feature engineering (notebooks 02–03 of the accompanying code repository). Contains 20 CSV files, each with two columns (element symbol; one property) covering the 13 elements of the study's composition space (Al, Cu, Mg, Mn, Fe, Ti, Cr, Zn, Si, Zr, Ni, V, Li), plus an H reference row in the standard-electrode-potential table (0 V) and a Pt reference row in the hydrogen-adsorption-free-energy table (volcano apex). Properties: atomic weight, valence electron count, Pauling electronegativity, atomic radius (van der Waals), lattice parameter (RT conventional cell), melting temperature (°C), density, Young's/shear/bulk modulus, Poisson ratio, surface energy, work function (Michaelson/CRC polycrystalline), Miedema parameters (φ*, n_WS, molar volume), standard electrode potential vs. SHE, and hydrogen adsorption free energy. These feed the VEC, mismatch, ΔHmix/ΔSmix/Ω, elastic-average, δΦ, and D_volcano descriptors. File names match the code repository exactly: unzip directly into the repository's data/ folder to reproduce the results.

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Categories

Materials Science, Computational Materials Science

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