Theoretical Investigation of Structural and Optoelectronic Properties of Ternary Acetylides A2MC2 (A = Li, Na, K) and (M = Te, Pb, Pt)
Bibliographic record
Abstract
In this work, the structural and optoelectronic parameters of the ternary bialkali acetylides A2MC2 (A = Li, Na, K) and (M = Te, Pd, Pt) with trigonal structures are investigated. The study is conducted by using the first-principles pseudo-potential plane-wave technique, which is based on the Density Functional Theory (DFT) and integrated in the CASTEP software. A special attention is paid to the Tellurium based compounds, since they are less studied. A satisfactory agreement is reported between our results of the structural parameters and those of the literature. Predictions are performed to determine the values of the band gaps and optical parameters.
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How this classification was reachedexpand
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 | 0.000 | 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 | 0.000 | 0.003 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".