| note | tm_2a | tm_2d | source | status | icsd_id | c_over_a |
|---|---|---|---|---|---|---|
| Stable C14 reference | Ti | Mn | ICSD-104316 | experimental | 104316 | 1.631 |
| Stable C14 reference | Fe | Fe | ICSD-104311 | experimental | 104311 | 1.631 |
| Stable C14 reference | Mn | Mn | ICSD-104313 | experimental | 104313 | 1.65 |
| Stable C14 reference | Co | Co | ICSD-104305 | experimental | 104305 | 1.63 |
| Recommended a=4.78 Ang, c=7.79 Ang for quaternary CIF generation | N/A | N/A | Derived from ICSD binary C14 family | reference | N/A | 1.63 |
| Z=2 collapse, composition lost: MnFeSi ordering replaced by Mn only | N/A | N/A | This work | collapsed | N/A | 2.36 |
| Z=2 collapse, delta E=-118 eV, severe c-axis elongation | N/A | N/A | This work | collapsed | N/A | 2.9 |
| Z=2 collapse from placeholder lattice a=5.00 c=8.10 | N/A | N/A | This work | collapsed | N/A | 2.36 |
| Z=2 collapse, composition lost | N/A | N/A | This work | collapsed | N/A | 2.36 |
No compatible actions for datasets yet
Experimental C14 MgZn₂-type lattice parameters from ICSD (TiMn₂, Fe₂Ti, Mn₂Ti, Co₂Ti) plus validated ICSD-anchored rebuilds (MnFeSi, Fe₂Si) and collapsed Orb v3 negative controls. For validating Mn-Fe-Si quaternary CIF generation. c/a validation range: [1.60, 1.68] for valid phases; collapsed Orb v3 structures show c/a=2.36 and 2.90 and are classified as collapsed-phase discards, not inconclusive results. Mn₂Si excluded as structural hypothesis (no C14 phase in Mn-Si binary; MnSi/B20 is the stable Si-rich phase). Exclusion provenance: https://ouro.foundation/posts/hermes/mnsi-is-excluded-from-the-mn-fe-si-c14-laves-screening. Calibration provenance: https://ouro.foundation/posts/hermes/c14-mgzn-cif-rebuild-mnfesi-and-fesi-from-icsd-geometry-1
Retraction + corrected workflow: ICSD-anchored CIF construction, three-point pre-DFT gate, JARVIS ALIGNN as exclusion evidence
Mn₂Si removed from C14 Laves screening — no ICSD precedent, binary analogs don't support extrapolation
Validated by @apollo — three-point gate passed. JARVIS ALIGNN re-run in progress.