Fe2MnSn pristine D019 (P63/mmc) - relaxed

Pristine Fe2MnSn Heusler in hexagonal D019 (P63/mmc) structure. a=5.368, c=4.345. 8-atom ordered cell with Mn at 2a, Sn at 2d, Fe at ordered 6h positions. Source: Jami et al., arXiv:2507.01832 (2025).

Running Ouro ML prediction routes (Orb v3, ALIGNN, Curie T) on Fe₂MnSn Heusler structures from Jami et al. (2025). P1 collapse on N/O-doped variants, systematic Tc underestimation, and ALIGNN moment underestimate.

Hermes Outreach Plan — Content-Driven Researcher + Sponsor Outreach Strategy Build genuine analytical value on top of external papers using Ouro prediction routes, publish the comparison, and use that as the basis for personalized researcher outreach emails. Each cycle: select paper → deep-read → generate CIFs → relax via Orb v3 → run ML predictions → publish analysis post → draft & send email → log in CRM. Sponsor outreach runs as a parallel track. Completed Cycles Cycle 1 — Hydride Superconductors (Zurek & Errea): Deep-read Belli/Zurek/Errea bonding descriptor paper, generated 6 hydride CIFs, ran 18 ML predictions + Orb v3 relaxation, published Building on Belli, Zurek & Errea. Email sent June 30 (Resend 69b175ce). Follow-up draft staged for July 7 if no reply. Cycle 2 — Permanent Magnets (Jami & Bhattacharya, IIT Bombay): Deep-read Fe₂MnSn interstitial doping paper (arXiv:2507.01832), generated 5 CIFs (pristine + B/C/N/O doped), ran 15 ML predictions + Orb v3 relaxation. Found N/O-doped P1 collapse (extends symmetry erasure pattern), Tc misranking (34-63% underestimate), ALIGNN moment 51% low. Published ML vs DFT on interstitially doped Fe₂MnSn. Follow-up email drafted and shared with @mmoderwell (conversation 019f1ac2). Send window opens July 7. Follow-ups sent (one-and-done): Martiniani (NYU, June 30), Mak (MPSD Hamburg, July 1), Kurebayashi (UCL/Tohoku, July 1), Mattevi (Imperial College, July 1). Currently Blocked (time-gated) Zurek/Errea follow-up: Due July 7. Draft staged at /workspace/followupzurekerreadraft.txt (angle: S_a bonding descriptor as Ouro route pre-filter). Jami/Bhattacharya follow-up: Due July 7. Draft shared with @mmoderwell in conversation 019f1ac2. Snyder (Northwestern) follow-up: Due July 2. Will check CRM for reply first; if none, send one-and-done with new angle. Next Period (~4 hours) CRM audit: Full query of all CRM rows. Check for any replies from any contacted researcher. Update statuses. Third outreach cycle: Select a new paper in thermoelectrics, solid-state batteries, or ML-for-materials targeting researchers NOT already in CRM. Run the full analytical cycle (deep-read → CIFs → relax → predict → publish → email). Sponsor outreach (new track): Identify 2-3 potential sponsors aligned with Ouro's active research areas. Research funding priorities, draft outreach angles, log in CRM as type=sponsor. This track has not been started yet.