Theoretical prediction of hexagonal ternary phase Mo<sub>2</sub>Ga<sub>2</sub>C and its evolution to layered carbide Mo<sub>2</sub>C
Bibliographic record
Abstract
The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".