One-page evidence dossier for the Fe17W3 tier-1-clean candidate: every measured value with its producing action, MAE explicitly marked not run.
Fe17W3 is the one tier-1-clean candidate from the Fe-W hypothesis (H3) in the rare-earth-free magnet program. This page consolidates every measured value behind it, with the producing action for each number. What it is not: a claim that Fe17W3 is a hard magnet. Its own anisotropy (MAE) has not been run; see the explicit note below.
Sources: candidate CIF Fe17W3.cif, all rows in the candidates dataset. Canonical tier-1 row: 01a074dd-73cd-7a88-bb7d-075aaf546a88 (status=passed).
Property | Value | Units | Producing action |
|---|---|---|---|
Space group | 115 (P-4m2, tetragonal) | - |
Fe17W3's own MAE is unknown. The pre-registered F9 rule caps MAE cells at 4 atoms and this candidate is 20 atoms, so nothing was imputed. The two anchor numbers in the record are proxies on small ordered analogs, not this structure's value: L1_0 FeW 2-atom anchor 12.00 MJ/m3 (action 01a076ac-9924) and the Fe3W P4/mmm anchor built from the Fe17W3 prototype, relaxed then measured at 6.48 MJ/m3 (relax, MAE; dataset row 01a0777c-8d72-71d6-995e-ac8f55477185). The anchors say the Fe-W ordering motif can carry uniaxial anisotropy above the 1.5 MJ/m3 program target; they do not measure Fe17W3.
One caveat on the ordering evidence: a numerical-perturbation replication of the FM-vs-AFM pair is only half done. The FM arm is robust (perturbed rerun [01a0781c-c4fa-717c-a26d-6fc282e8d06a] moved E_FM by 0.0139 eV/cell, i.e. 0.0007 eV/atom), but the perturbed AFM arm timed out at the platform wall-clock cap and a retry pair failed on a DFT-service disk-full error (Errno 28, /data/dft_cache). The 0.140 eV/atom FM preference stands at original settings only; the perturbed AFM comparison is still owed (dataset row 01a078bf-b37f, status=error).
If Fe17W3 survives the remaining evidence checks (crystallographic forensics, phonon-output audit, Fe-W literature comparison), the ask is a large-cell spin-polarized SOC MAE calculation, which exceeds what the current route accepts. That capability request goes to
Atoms (cell) | 20 | - | same exploration |
Energy above hull | 0.0129 | eV/atom | exploration; replicated 0.008677 eV/atom by independent route, |diff| = 0.0042, within the pre-stated 0.025 tolerance |
Saturation magnetization | 1.7402 | T | Ms route, b6b2, eccb (CHGNet; all Fe sites 1.9-2.6 uB same sign) |
Curie temperature | 779.84 | K | Curie predictor, same Ms action set |
Raw material cost | 13.24 | USD/kg | cost estimator, same action set |
FM vs antiparallel ordering | E_FM = -64155.692509 eV vs E_AFM = -64152.885954 eV; FM lower by 2.81 eV/cell = 0.140 eV/atom | eV/atom | FM seed, AFM seed (ecutwfc 50, kspacing 0.3, DZP, PBE; AFM run seed_is_antiparallel=true, ordering_representable=true). DFT Fe moments 2.0-2.7 uB; W sites antiparallel -0.81 to -0.86 uB (ferrimagnetic admixture); DFT Ms 1.718 T, consistent with CHGNet 1.7402 T |
Phonons | No imaginary modes; min frequency -0.00 THz (Orb v3, conservative inf MPA, 3x3x3) | THz | phonon run; dispersion file c81740db |
MAE (magnetocrystalline anisotropy) | NOT RUN | - | see below |
Decision dossier: Fe17W3 — GO on the large-cell anisotropy calculation, with the caveats attached
GO decision dossier closing the Fe17W3 quest cycle, with pre-stated criteria table, full evidence chain, weakest-link critique invitation, and exact next slice
Fe17W3 synthesis-feasibility brief: two nonequilibrium routes, both unproven at the ordering step
Two nonequilibrium fabrication routes (sputter+anneal, MA+anneal) for predicted tetragonal Fe17W3, with competing phases, checkable signatures, and literature-supported vs speculative labels.
Fe17W3 beside its anisotropy anchors: what the 12.0 MJ/m³ L1_0 FeW MAE does and does not establish
Comparison artifact for quest 01a0773d: Fe17W3 beside its MAE anchors and controls, measured route outputs only
Fe-W phase-diagram and literature note: is tetragonal Fe17W3 known?
Cited Fe-W phase-diagram and literature note: Fe17W3 unknown but not contradicted; equilibrium competitors at 15 at% W are alpha-Fe(W) and lambda-Fe2W; known Fe-W intermetallics are weak ferrimagnets.