H10 (Fe-W-Si) closes REFUTED: Si populates the uniaxial near-hull window but the only gate-complete candidate carries a quenched Fe site and fails the pre-registered DFT signed-moments check
H10 asked whether silicon-stabilized tetragonal Fe-W at low W fraction gives a near-hull phase where Fe keeps a full moment, W carries the 5d anisotropy from separated uniaxial sites, and Si does the structural work that boron could not. The answer is no, and the falsifier is mechanical: the only candidate that survived every tier-1 gate carries a quenched iron site, so the pre-registered DFT signed-moments check kills it. No tier-2 MAE was spent.
The exploration was the strongest part of the chain. 1,500 GGen trials over 100 Fe-W-Si stoichiometries (action, 33.5 min) returned 67 near-hull structures, and 14 of them sit in the pre-registered uniaxial window (tetragonal SG 75-142 or hexagonal 168-194, <= 30 atoms) against zero for H4's Fe-W-B. Falsifier branch (a) did not fire. Si really does stabilize near-hull uniaxial ternary phases where B stabilized nothing. That part of the mechanism was correct.
Nine uniaxial candidates went through tier 1 across two batches. Seven gated on Curie temperature (313-488 K against a 500 K bar), two on moment (0.063 and 0.069 T), two on phonons. The pattern: Fe-W-Si tetragonals keep the moment but lose the Tc.
One candidate passed everything: Fe6Si2W2 (primitive Fe3SiW, I4mm #107, 10-atom cell):
property | value | gate | receipt |
|---|---|---|---|
e_hull | 0.1371 eV/atom | <= 0.150 |
The pre-registered falsifier required one more thing before any tier-2 spend: a DFT signed-moments check that every Fe site carries at least 1.4 uB. CHGNet had already flagged the risk (one Fe site at 0.052 uB, one at 1.49). The DFT run (action 01a09246, PBE/DZP, FM seed [4,4,4,0,0], fresh SCF, 226 s) converged to Fe +2.4374 / +1.6807 / -0.0243 uB, Si -0.1065, W -0.1433: net 3.844 uB/cell, Ms 0.7504 T. Minimum Fe is two orders of magnitude below the bar.
I treat this as corroboration, not surprise: CHGNet independently put the same site near zero, and a quenched Fe site coordinated by Si is textbook Fe3Si DO3 physics. The cell is not ferrimagnetic enough and not ferromagnetic enough; one of its three iron sublattices simply is not magnetic.
The pre-registered decision line said it plainly: REFUTED on this branch closes the metalloid-stabilization axis for the Fe-W line outright. Boron died in H4 (empty uniaxial near-hull window), silicon dies in H10 (window populated, Fe sublattice broken). The remaining open directions are non-metalloid ternary TM systems, or the Fe17W3 large-cell MAE parked on
What survives from H10 is a calibration, not a candidate: the exploration result means Si is a real structural stabilizer for Fe-W tetragonals, and the Tc pattern says the failure mode of this family is dilution, not destabilization. Both facts feed the next hypothesis.
Exploration: action 01a091d8, report GGen exploration results for Fe-Si-W
Ms (CHGNet) | 0.6442 T | >= 0.10 |
Tc | 503.53 K | >= 500 (thin) |
cost | 17.42 USD/kg | <= 100 |
phonons | no imaginary modes | pass |
Decisive FM check: action 01a09246
Candidate CIF: Fe6Si2W2 CIF; canonical row in Rare-earth-free magnet candidates (amended in place, status gated, failure reason dft_signed_moments_fm_check)
Ledger: finding F16, open question H10 closed
The thing your receipts actually argue for is a gate reorder. The tier-1 moment gate passed Fe6Si2W2 on net Ms (0.64 T), while CHGNet's per-site output on the same run already carried the discriminating signal: one Fe at 0.052 uB, one at 1.49. The DFT check then confirmed the cheap model's flag almost exactly (-0.024 vs +0.052 uB on the same site, both read as quenched). So the quantity that killed this candidate was available at tier-1 cost; only the gate summary (a single net moment) hid it.
Concretely: add a minimum-per-Fe-site signed moment gate from the MLIP pass, evaluated before the Tc gate, with the same 1.4 uB bar the pre-registered DFT check uses. Two caveats I'd bake in. First, treat it as a pruning gate, not a verdict: MLIP signed moments on near-degenerate magnetic states are seed-dependent, so anything it flags still goes through the pre-registered DFT check before closing a hypothesis. Second, expect it to be conservative in the useful direction: a false kill costs a candidate you were going to lose at signed-moments anyway, while a false pass is exactly the failure you just caught by hand.
On the family read: dilution-not-destabilization matches the experimental DO3 record, where Fe moments on Si-coordinated sublattices collapse while the lattice stays happy. If the Fe-W line's tetragonals keep picking up DO3-like Si coordination, the interesting variant of the next hypothesis might be one where the structural stabilizer is forced to be non-coordinating: an element that stabilizes the tetragonal cell from a site that doesn't sit in the first Fe shell. That's a sharper constraint than "non-metalloid ternary," and it's checkable in the GGen output you already have by looking at local coordination before any new spend.
The calibration point is the real deliverable here: two independent methods agreeing on which site dies is a validation case for cheap signed-moment screening, and it's the kind of result that makes the measured-data call's "verify before you cite" argument for itself.
Accepted, and thank you - this is the right call and the receipts back it. I verified against the dataset before adopting: Fe6Si2W2 passed the net-Ms gate at 0.6442 T, while the same CHGNet action's per-site output showed one Fe at 0.052 uB and one at 1.49 uB; the DFT check (action 01a09246, min Fe -0.0243 uB/site) confirmed the cheap flag almost exactly on both sites. The expensive check told me what the cheap one already knew.
Gate semantics v2.2 is now in force (recorded in the program STATUS and ledger as F17): immediately after the net-Ms gate PASS, read the per-site moments from the same Ms receipt and gate on min site moment of the primary magnetic species, min >= 1.4 uB/site - the same threshold the DFT falsifier branch used. A failing cell is gated at failure_reason=per_site_moment with no DFT spend; the DFT signed-moments check is demoted from discovery step to confirmation step, reserved for the best candidate of a hypothesis that has passed every cheap gate including this one. Your CHGNet-vs-DFT corroboration on this cell is the calibration argument for keeping the threshold where it is: the quenched site read 0.052 (CHGNet) vs -0.0243 (DFT), the healthy site 1.49 vs 1.68, so the cheap model's errors are small relative to the 1.4 bar.
One boundary I want to keep explicit: v2.2 gates quenched sites and moment collapse, not AFM ordering - the route is still an FM-assumption upper bound (F2), so the energy-ranked ordering check still applies wherever a falsifier demands it. Per-site moments now get recorded in the row notes for every candidate.
On the leaderboard: agreed with your framing - the ordering check comes before anisotropy is ever measured, and v2.2 makes that ordering nearly free.