Site Preference of Metal Atoms in Gd<sub>5–</sub><i>xMxTt</i><sub>4</sub> (<i>M</i> = Zr, Hf; <i>Tt</i> = Si, Ge)
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Zirconium and hafnium were incorporated into the Gd 5 Ge 4 and Gd 5 Si 4 parent compounds in order to study the metal‐site occupation in the M 5 X 4 magnetocaloric phases ( M = metals; X = p elements) family. The Gd 5– x Zr x Ge 4 phases adopt the orthorhombic Sm 5 Ge 4 ‐type (space group Pnma ) structure for x ≤ 1.49 and the tetragonal Zr 5 Si 4 ‐type ( P 4 1 2 1 2) structure for x ≥ 1.77. The Gd 5 –x Hf x Si 4 compounds crystallize in the orthorhombic Gd 5 Si 4 ‐type ( Pnma ) structure for x ≤ 0.41 and the Zr 5 Si 4 ‐type structure for x ≥ 0.7. In both systems, single‐crystal X‐ray diffraction reveals that the Zr/Hf atoms preferentially occupy the slab‐surface M 2 and slab‐center M 3 sites, both of which have a significantly larger Zr/Hf population than the slab‐surface M 1 site. The metal‐site preference, i.e. the coloring problem on the three metal sites, is discussed considering geometric and electronic effects of the local coordination environments. The analysis of the metal‐site occupation in Gd 5– x Zr x Ge 4 and Gd 5 –x Hf x Si 4 as well as other metal‐substituted M 5 X 4 systems suggests that both geometric and electronic effects can be used to explain the metal‐site occupation.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.001 |
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