Structure Prediction Using Our Semiempirical Structure Map: The Crystal Structure of the New Arsenide ZrTiAs
Bibliographic record
Abstract
Recently, a novel structure map was presented for metal-rich pnictides and chalcogenides M 2 Q (M = valence-electron poor transition metal, Q = pnicogen or chalcogen). Herewith, we introduce ZrTiAs, which crystallizes in perfect agreement with our structure map in the La 2 Sb type. While Zr 2 As apparently forms the Zr 2 P type, the (to date) hypothetical “Ti 2 As” could not have been prepared yet. ZrTiAs was obtained by arc-melting Zr, Ti, and TiAs 2 . This arsenide crystallizes in the tetragonal space group I 4/ mmm, with lattice dimensions of a = 379.28(6) pm, c = 1480.2(3) pm, and V = 212.94(7) 10 6 pm 3 ( Z = 4). In contrast to (Zr,Ti)Sb, ZrTiAs comprises complete ordering of the Zr and Ti atoms. However, the Zr atom in ZrTiAs may in part be replaced by Ti, i.e., a phase range of Zr 1 - δ Ti 1+ δ As exists with (at least) 0 ≤ δ ≤ 0.42(1). The ZrTiAs structure exhibits strong Zr−As, Ti−As, and Ti−Ti bonds, and to a minor extent Zr−Zr and Zr−Ti bonding interactions.
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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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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 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".