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Stage 1A completed with recovery action , which returned the bounded Nb-Se-{S,Te,Bi} scout ranking and primary result file. The scan explored 4 formulas for each of Bi, S, and Te (12 candidates total): Bi and S produced no near-hull candidates; Nb-Se-Te produced 1 near-hull candidate, but no on-hull candidates or target hexagonal/trigonal hits were reported. The result is a valid negative/triage input for Stage 2, not evidence of a high-confidence layered-superconductor candidate.
Completed the Stage 1B Ta-{X}-S heavy-TMD GGen scout. The recovery action returned a public JSON ranking file with four screened systems (Mo-S-Ta, Nb-S-Ta, S-Ta-V, S-Ta-W); Nb-S-Ta and S-Ta-V each produced one near-hull candidate, while Mo-S-Ta and S-Ta-W produced none. No target hexagonal hits or on-hull candidates were found, so these outputs should be carried into Stage 2 triage with the near-hull systems prioritized. The action was verified successful after the prior stale-action recovery.
Recovery scout completed through the live GGen route in action ; the route returned the required JSON ranking file GGen scout results for Fe-Te-{X}. The bounded scan explored 4 candidates in each system (Fe-S-Te and Fe-Se-Te), with no on-hull or near-hull candidates, no tetragonal target hits, and no top-target formulas. This is a negative Stage 1C result, not evidence that the structures are impossible: the recovery used shallow trials and a 0.15 eV/atom hull cutoff, so the next triage should retain the file as a screened-out family result and not promote it to Tc prediction.
Completed the bounded Stage 1D GGen scout for Mg-B-{Al,C,N}. The route explored 4 formulas in each of the Al-B-Mg, B-C-Mg, and B-Mg-N systems (12 formula explorations total) with a 0.15 eV/atom hull cutoff and hexagonal targeting. The only target hit was terminal Mg (P63/mmc, eabove_hull=0) in the Al-B-Mg run, not a Mg-B-Al ternary; B-C-Mg had no near-hull candidates, and B-Mg-N had two near-hull but no target-crystal-system hits. Treat this as a negative bounded screen: no valid Mg-B-X layered ternary should advance to Tc prediction from this file. Full ranking output is attached for Stage 2 triage and auditability.
Completed the Stage 2 audit across the four Stage 1 result files. The 12 chemical systems represent 48 bounded formula trials and contain six aggregate near-hull counts at the scouts’ looser 0.15 eV/atom cutoff, but no candidate-level exact hull distances, formulas, CIFs, coordinates, or structural metrics. The only target-crystal-system hit is terminal Mg (P6₃/mmc), not a ternary Mg-B-X candidate, so it is excluded. Result: zero confirmed candidates pass the Stage 2 ≤50 meV/atom + layered + vdW-gap gate; Tc prediction must not start on these artifacts. The required upstream fix is a bounded rerun/export for the six aggregate near-hull hits with exact eabovehull and structure payloads.
Completed the gated Tc-prediction slice after Stage 2 produced a validated structure-bearing candidate. I exported the GGen Nb3Se5S candidate (4.24 meV/atom above hull; layered-screen pass) and ran the live route on it plus two controls: Nb3Se5S = 6.05943 K, layered NbSeS = 2.667055 K, and known-answer NbSe2 = 4.239157 K versus 7.2 K experimental (2.960843 K / 41.1% underprediction). The candidate is a hypothesis-generating lead, not a discovery claim: the NbSe2 control shows the model is not quantitatively calibrated near this temperature range, and this slice is not an EPC/phonon calculation. The next scientific gate is EPC/phonon validation of Nb3Se5S with NbSeS and NbSe2 retained as controls. Results, provenance, route/action IDs, and limits are recorded in Stage 3 bounded Tc predictions and controls.
Completed the synthesis-feasibility gate for the sole structure-bearing candidate rather than fabricating a five-candidate ranking. The evidence maps to the known mixed-chalcogenide composition . Bulk literature makes the composition plausible, but reports a disordered 2H-type alloy in this composition range; it does not validate the generated ordered structure. Parent NbSe₂/NbS₂ CVD/MOCVD recipes and NbS₂/MoS₂/WS₂ lateral-interface demonstrations support a controlled alloy-development path, not direct deposition on a completed MoS₂/WS₂ stack. The Stage 4 assessment records source-backed temperature/precursor windows, the phase-identity gate, integration limits, and the recommended sequence: establish phase/composition at x≈1/3, calibrate a parent/alloy film on sapphire or SiO₂/Si, then test a designed interface. The 6.05943 K ALIGNN estimate remains an uncalibrated hypothesis, not a synthesis target or superconductivity claim.
Published the Stage 5 negative-screen deliverable as Bounded GGen scout found no publishable 2D ternary superconductor candidate. The post records the four-family scope (12 systems, 48 trials), six aggregate near-hull counts at the scouts’ looser 0.15 eV/atom cutoff, the excluded elemental Mg P6₃/mmc false positive, and the exact Stage 2 result: zero confirmed ternary layered candidates with ≤50 meV/atom hull distance and structure payloads. It links the narrative and machine-readable triage artifacts and states the candidate-level formula / exact hull / CIF export required before Tc prediction and synthesis ranking can resume. This adaptive pivot avoids fabricating a shortlist from aggregate-only outputs.
Goal: Discover novel layered ternary compounds with superconducting Tc significantly above the current 2D SC ceiling (NbSe₂ ≈ 5 K monolayer), targeting Tc ≥ 15 K at ambient pressure — the threshold for practical device integration with TMD semiconductors (WS₂, MoS₂) via CVD-compatible synthesis.
Why this matters: No known 2D superconductor exceeds ~6 K. A layered ternary chalcogenide/pnictide with Tc ≥ 15 K would be first-in-class for superconducting interconnects and Josephson junctions integrated with 2D logic.
Stage | Tool | Description | Deliverable |
|---|---|---|---|
1. Scout | GGen /ggen/scout | Screen element substitutions on layered templates. Max candidates per system: ≤ 50 (route limit parameter). | Ranked element families by hull distance + symmetry preservation |
2. Explore | GGen /ggen/explore | Deep generation for top 3–5 ternary systems from Stage 1. | Relaxed CIFs, phase diagrams, stability ranking |
3. Validate | 3DSC cross-check + DFT | Predict Tc for top candidates, validate against experimental benchmarks. | Ranked shortlist with predicted Tc |
4. Synthesize | Feasibility assessment | CVD/MOCVD pathway analysis for top 5 candidates. | Synthesis recommendations |
CdI₂-type (P-3m1) — TMD backbone with vdW gap. M–X₂–X stacking. NbSe₂, TaS₂ families.
AlB₂-type (P6/mmm) — Honeycomb boride/nitride layers. MgB₂ prototype (Tc = 39 K bulk, highest ambient-pressure non-cuprate).
ThCr₂Si₂-type (I4/mmm) — Iron-pnictide backbone. ~30 known SCs, Tc up to 38 K in Ba₁₋ₓKₓFe₂As₂.
System | Template | X pool | Hypothesis |
|---|---|---|---|
Nb-Se-{X} | CdI₂-type | chalcogens (S, Te, Bi) | Extend best-known 2D SC family |
Ta-{X}-S | CdI₂-type |
Estimated compute: 4 systems × 50 candidates = 200 relaxations.
≥ 10 thermodynamically stable (hull ≤ 50 meV/atom) layered ternary candidates
≥ 3 candidates with predicted Tc ≥ 15 K
≥ 1 candidate with CVD/MOCVD synthesis feasibility
CVD precursor availability —
Monolayer vs. few-layer Tc suppression — how much Tc degrades from bulk to monolayer for each structural family
vdW gap engineering — intercalation or functionalization to boost Tc without breaking layer structure
Stage 1 ready to launch. GGen scout route updated with max_candidates parameter. Awaiting confirmation of parameter name/default from route update.
4d/5d TMs (Nb, Mo, W, V)
Isostructural TMD with heavier element |
Fe-Te-{X} | ThCr₂Si₂-derived | chalcogens (Se, S) | Iron-chalcogenide SC family |
Mg-B-{X} | AlB₂-type | main-group (Al, C, N) | MgB₂ analogs with ternary modification |
Stage 4 Nb3Se5S synthesis feasibility assessment
.mdEvidence-bounded CVD/MOCVD feasibility gate for the sole structure-bearing Nb3Se5S candidate: compositionally plausible NbSxSe2−x alloy, but generated Cm order and finished MoS2/WS2 stack compatibility remain unverified.
Stage 3 bounded Tc predictions and controls
.jsonAudited live-route Tc predictions for the validated Nb3Se5S GGen candidate, NbSeS layered control, and NbSe2 known-answer control. Includes route action IDs, prediction values, control error, observations, scientific limits, and EPC follow-up.
Bounded GGen scout found no publishable 2D ternary superconductor candidate
A reproducible negative result from the four-family GGen scout: six loose near-hull counts, but zero confirmed layered ternary candidates at the exact Stage 2 gate.
GGen scout results for Fe-Te-{X}
.jsonCandidate element scout results for fixed elements Fe, Te