A first-principles study on the magnetocaloric compound MnFeP2∕3Si1∕3
Bibliographic record
Abstract
The electronic structure and magnetic properties for MnFeP2∕3Si1∕3 with a hexagonal Fe2P-type structure have been studied by a first-principle density functional theory calculation. The calculated magnetic moments for Fe and Mn are 1.35 and 2.89μB, respectively, leading to a total magnetization of 4.15μB per formula unit due to the small negative moments of P and Si atoms. The total energy calculations show that the Si atoms prefer to occupy the 2c site rather than the 1b site and increase the moment of Fe while decreasing the moment of Mn. The nearest Mn–Fe exchange coupling interaction (JMn–Fe=1.33mRy) is much stronger than for Fe–Fe (JFe–Fe=−0.16mRy) and Mn–Mn atomic pair (JFe–Fe=−0.53mRy) interactions. The competed exchange interactions are responsible for the field induced first order magnetic transition and the large magnetocaloric effect.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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".