Structural, mechanical, electronic, optical, gravimetric, and thermodynamic properties of AYH3 (A = K, Rb) compounds: A DFT study
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Bibliographic record
Abstract
This work presents a comprehensive density functional theory (DFT) investigation of Yttrium-based perovskite hydrides AYH 3 (A = K, Rb) for solid-state hydrogen storage. First-principles calculations confirm both compounds crystallize in cubic structures and exhibit thermodynamic stability, evidenced by negative formation energies of −0.458 eV/atom for KYH 3 and −0.437 eV/atom for RbYH 3 . Hydrogen storage evaluation reveals KYH 3 achieves a superior gravimetric capacity of 2.31 wt% compared to 1.70 wt% for RbYH 3 , with desorption temperatures of 338 K and 323 K respectively. Electronic structure analysis using both GGA-PBE and HSE06 functionals confirms metallic behavior for both materials, which could promote favorable charge-carrier mobility for storage applications. Mechanical property assessment indicates brittle characteristics with Pugh's ratios below 1.75. The comprehensive analysis identifies KYH 3 as the more promising candidate, combining enhanced hydrogen storage capacity with practical thermal properties for potential application in hydrogen storage systems. • The physical properties of AYH 3 (A = K, Rb) compounds have been investigated. • The AYH 3 hydrides are both thermodynamically and mechanically stable and can be synthesized. • The electronic structures of KXH₃ compounds confirm their metallic nature. • The optical properties of KXH 3 perovskites (X = Zn, and Hf) are analyzed using a (DFT) approach.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it