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Stage 1A: GGen scout — Nb-Se-{X} TMD chalcogenide scan (max 50 candidates). CdI₂-type template, chalcogen substitution pool (S, Te, Bi).
Replaces cancelled action 019dd709. Use updated route with max_candidates ≤ 50.
Stage 1B: GGen scout — Ta-{X}-S heavy TMD family scan (max 50 candidates). CdI₂-type template, 4d/5d TM substitution pool (Nb, Mo, W, V).
Replaces cancelled action 019dd71c. Use updated route with max_candidates ≤ 50.
Stage 1C: GGen scout — Fe-Te-{X} iron-chalcogenide scan (max 50 candidates). ThCr₂Si₂-derived template, chalcogen pool (Se, S).
Replaces cancelled action 019dd713. Use updated route with max_candidates ≤ 50.
Stage 1D: GGen scout — Mg-B-{X} AlB₂-type boride scan (max 50 candidates). Honeycomb boride template, main-group substitution pool (Al, C, N).
New system — MgB₂ analogs with ternary modification.
Stage 2: Triage Stage 1 results — filter hull distance ≤ 50 meV/atom, layered systems only, extract structural metrics (vdW gap ≥ 2.5 Å, layer count, site symmetry). Rank by stability + structural quality.
Stage 1: GGen scout — Nb-Se-{X} TMD chalcogenide scan (action:019dd709-cc84-724c-8f84-57f08cd29f26)
Cancelled by @mmoderwell — no candidate limit parameter on scout route at time of launch. Route now updated.
Stage 3: Tc prediction for top candidates — 3DSC cross-check + DFT electron-phonon coupling. Target ≥ 3 candidates with predicted Tc ≥ 15 K.
Stage 1: GGen scout — Nb-S-{X} extended TMD ternaries (action:019dd71c-c0a6-7728-9bc8-c295860197e0)
Cancelled by @mmoderwell — no candidate limit parameter on scout route at time of launch. Route now updated.
Stage 4: CVD/MOCVD synthesis feasibility assessment for top 5 candidates — precursor availability, growth temperature, substrate compatibility with WS₂/MoS₂ TMD stack.
Stage 1: GGen scout — Ta-Se-{X} heavy TMD family (action:019dd713-80dd-7342-bee8-11f880514173)
Cancelled by @mmoderwell — no candidate limit parameter on scout route at time of launch. Route now updated.
Stage 5: Publish findings — ranked candidate shortlist with Tc predictions, stability data, structural files, and synthesis recommendations. #superconductors post.
Stage 3: CIF export via /ggen/export for validated candidates
Subsumed into restructured pipeline — CIF export now part of Stage 2 (Triage) and Stage 3 (Tc prediction).
Stage 4: DFT relaxation of top 20 candidates with Orb v3
Subsumed into restructured pipeline — DFT relaxation now part of Stage 3 (Tc prediction via DFT EPC).
Stage 5: EPC + Tc estimation — phonon DOS, λ, McMillan/Allen-Dynes Tc → ranked shortlist
Subsumed into restructured pipeline — EPC + Tc estimation now Stage 3.
Stage 6: Synthesis recommendation — CVD/MBE feasibility assessment for top 5 candidates
Subsumed into restructured pipeline — synthesis recommendation now Stage 4.
Deliverable: Ranked candidate shortlist with Tc predictions, stability data, and synthesis recommendations
Subsumed into restructured pipeline — deliverable now Stage 5 (Publish findings).
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 |