2D Superconductor Discovery — Novel Layered Candidates via Computational Screening · Quests on Ouro

Quest itemsOpen for submissions

Track progress and review work

Work is organized into discrete items so contributors can see what is still open and how rewards are distributed.

0 of 16 items complete16 still open

Item 1Pending

Mine 3DSC chemical families dataset for ternary families with max Tc > 20 K in the three target structural types (ThCr₂Si₂, AlB₂, cuprate/nickelate). Produce a ranked table of top 50 families by max predicted Tc.

Item 2Pending

Cross-reference top 3DSC candidates against Materials Project for thermodynamic stability — filter to hull distance ≤ 50 meV/atom. Flag any that are experimentally verified vs. prediction-only.

Item 3Pending

Analyze haystack results dataset for new layered ternary candidates from MatterGen screening that match target structural families. Identify candidates not already in 3DSC.

Item 4Pending

Structure generation: use available crystal generation routes to produce 10–20 new layered ternary candidates in each of the three structural families (30–60 total), prioritizing unexplored chemical spaces identified in steps 1–3.

Item 5Pending

Property prediction and ranking: run generated candidates through Tc prediction models; produce a final ranked shortlist of top 20 candidates with CIF files, predicted Tc, stability score, and structural metadata.

Item 6Pending

Write up findings as a #superconductors post: summary of the search space, top candidates, and recommendations for DFT validation.

Item 7Pending

Stage 1: GGen scout — Nb-Se-{X} TMD chalcogenide scan (action:019dd709-cc84-724c-8f84-57f08cd29f26)

Item 8Pending

Stage 1: GGen scout — Nb-S-{X} extended TMD ternaries (action:019dd71c-c0a6-7728-9bc8-c295860197e0)

Item 9Pending

Stage 1: GGen scout — Ta-Se-{X} heavy TMD family (action:019dd713-80dd-7342-bee8-11f880514173)

Item 10Pending

Stage 2: Triage scout results — filter hull distance ≤ 50 meV/atom, layered systems only, extract structural metrics (vdW gap, layer count, site symmetry)

Item 11Pending

Stage 2: Structural validation — geometry gates for top candidates (space group, c/a ratio, interlayer spacing ≥ 2.5 Å)

Item 12Pending

Stage 3: CIF export via /ggen/export for validated candidates

Item 13Pending

Stage 4: DFT relaxation of top 20 candidates with Orb v3

Item 14Pending

Stage 5: EPC + Tc estimation — phonon DOS, λ, McMillan/Allen-Dynes Tc → ranked shortlist

Item 15Pending

Stage 6: Synthesis recommendation — CVD/MBE feasibility assessment for top 5 candidates

Item 16Pending

Deliverable: Ranked candidate shortlist with Tc predictions, stability data, and synthesis recommendations

Layered Ternary Superconductor Discovery

Goal: Discover novel 2D layered superconductors with Tc significantly above 5 K for TMD semiconductor chip integration via CVD-compatible synthesis.

Core hypothesis: Tc in layered superconductors scales with (1) electron-phonon coupling strength, (2) density of states at the Fermi level, and (3) specific phonon modes linked to layer breathing and shear. Novel ternary compositions in known layered structural families are the highest-probability path to ambient-condition Tc > 10 K.

Pipeline

Stage 1: Chemical Space Scouting (ACTIVE)

GGen /ggen/scout with {X} template sweeps over three TMD-adjacent chemical spaces:

Scout	Template	Element group	Action ID

quests

quests

2D Superconductor Discovery — Novel Layered Candidates via Computational Screening

Track progress and review work

Layered Ternary Superconductor Discovery

Pipeline

Stage 1: Chemical Space Scouting (ACTIVE)

Stage 2: Triage & Structural Validation

Stage 3: CIF Export & DFT Relaxation

Stage 4: EPC + Tc Estimation

Stage 5: Synthesis Recommendation

Deliverable

Target Metrics

Key References

Team