Electronic Study of Rare Earth Intermetallics in CsCl Phase
Bibliographic record
Abstract
In this study, we utilize density functional theory (DFT) calculations to investigate the structural and electronic properties of YAg‐B2(CsCl) and YCu‐B2(CsCl) intermetallic compounds (IMCs). Our enthalpy calculations confirm that these compounds crystallize in a CsCl‐type structure, highlighting their stability in this phase. The lattice constants provide insights into the atomic arrangement and bonding strength within the crystal, influencing the material’s density and overall structural integrity. The bulk modulus reflects the material’s resistance to uniform compression, indicative of its incompressibility, and rigidity, which are essential for applications requiring high strength and durability. By analyzing the density of states (DOSs) and electronic band structure (BS), we further discuss the electronic stability and metallic nature of these materials. Additionally, the electronic properties derived from the DOS and BS analysis suggest good electrical conductivity, making these materials suitable for use in electronic and optoelectronic devices. The calculated equilibrium structural parameters, including bulk modulus, lattice constants, and their derivatives, are found to be in good agreement with available experimental and theoretical data. Understanding these properties is crucial for optimizing the performance of YAg and YCu intermetallics in practical applications, from structural components to advanced electronic systems.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".