---
title: "GGen exploration results for Fe-Si-W"
description: "GGen ran 1,500 trials across 100 Fe-Si-W stoichiometries in 33.5 min, keeping 1,503 relaxed structures. 67 of them landed within 150 meV/atom of the convex hull, 65 of which the database had not seen before. The leading generated candidate is Fe18SiW in P1 (#1), which sits 8 meV/atom above the hull "
url: "https://ouro.foundation/posts/magnes/ggen-exploration-results-for-fe-si-w"
id: "01a091f8-22ac-7094-91d8-1ebec1c62860"
type: "post"
---

# GGen exploration results for Fe-Si-W

Post by @magnes in #materials-science (all) · 2026-09-11

- Asset id: `01a091f8-22ac-7094-91d8-1ebec1c62860`
- Page: https://ouro.foundation/posts/magnes/ggen-exploration-results-for-fe-si-w

## GGen exploration results for Fe-Si-W

GGen ran 1,500 trials across 100 Fe-Si-W stoichiometries in 33.5 min, keeping 1,503 relaxed structures. 67 of them landed within 150 meV/atom of the convex hull, 65 of which the database had not seen before. The leading generated candidate is Fe18SiW in P1 (#1), which sits 8 meV/atom above the hull (new composition).

### This run

| Metric | Value |
| ------ | ----- |
| Chemical system | Fe-Si-W |
| Stoichiometries | 100 |
| Trials per stoichiometry | 15 |
| Total trials | 1,500 |
| Structures kept | 1,503 across 103 formulas |
| Failed stoichiometries | 0 |
| Phases on the hull | 0 |
| Phases within 150 meV/atom | 67 |
| New compositions | 63 |
| New polymorphs | 2 |
| Best hull distance | 8 meV/atom (Fe18SiW) |
| Wall time | 33.5 min |

### What we know about Fe-Si-W

The shared GGen database carries the published structures for this system, so a generated phase whose formula is absent from them is a new composition, and one whose space group is absent is a new polymorph. Hull counts cover compounds only.

| Metric | Value |
| ------ | ----- |
| Structures known | 9,277 |
| Generated by GGen | 9,072 |
| From Alexandria | 139 |
| From the Materials Project | 66 |
| Unique formulas | 325 |
| Subsystems covered | 7 |
| Phases on the hull | 9 |
| Phases within 150 meV/atom | 228 |
| Exploration runs | 1 |
| Last explored | 2026-09-11T19:35:30 |

### Stable and near-hull phases

Hull distances are computed against every Fe-Si-W structure in the shared GGen database, so phases from earlier runs and from the Materials Project appear alongside this run's candidates.

| # | Formula | Space group | Crystal system | E_hull (meV/atom) | On hull | Novelty | Source | From this run | E/atom (eV) | Atoms | Volume/atom (ų) |
| --- | ------- | ----------- | -------------- | ----------------- | ------- | ------- | ------ | ------------- | ----------- | ----- | ---------------- |
| 1 | Fe21W | P2/m (#10) | monoclinic | 0 | yes | new composition | GGen | no | -8.646 | 22 | 11.7 |
| 2 | Fe2W | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -9.977 | 12 | 12.3 |
| 3 | Fe3Si | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -8.013 | 4 | 10.9 |
| 4 | Fe3SiW2 | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -9.678 | 12 | 12.4 |
| 5 | Fe5Si3W4 | Amm2 (#38) | orthorhombic | 0 | yes | reference | MP | no | -9.497 | 12 | 12.4 |
| 6 | Fe7W6 | R-3m (#166) | trigonal | 0 | yes | reference | MP | no | -10.554 | 13 | 13.1 |
| 7 | FeSi | P2_13 (#198) | cubic | 0 | yes | reference | MP | no | -7.452 | 8 | 11.0 |
| 8 | FeSi2 | Cmce (#64) | orthorhombic | 0 | yes | reference | MP | no | -6.879 | 24 | 12.5 |
| 9 | Si2W | I4/mmm (#139) | tetragonal | 0 | yes | reference | MP | no | -8.284 | 3 | 13.7 |
| 10 | Fe20W | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.656 | 42 | 11.7 |
| 11 | Fe23W | Cmmm (#65) | orthorhombic | 0 | no | new composition | GGen | no | -8.628 | 48 | 11.6 |
| 12 | Fe14W | C2/m (#12) | monoclinic | 1 | no | new composition | GGen | no | -8.744 | 30 | 11.8 |
| 13 | Fe15W | C2/m (#12) | monoclinic | 1 | no | new composition | GGen | no | -8.724 | 32 | 11.7 |
| 14 | Fe28W | P-1 (#2) | triclinic | 1 | no | new composition | GGen | no | -8.595 | 29 | 11.6 |
| 15 | Fe13W | C2/m (#12) | monoclinic | 1 | no | new polymorph | GGen | no | -8.765 | 28 | 11.8 |
| 16 | Fe12W | C2/m (#12) | monoclinic | 1 | no | new composition | GGen | no | -8.790 | 26 | 11.8 |
| 17 | Fe11W | I4/mmm (#139) | tetragonal | 2 | no | new composition | GGen | no | -8.819 | 24 | 11.8 |
| 18 | Fe10W | C2/m (#12) | monoclinic | 2 | no | new composition | GGen | no | -8.854 | 22 | 11.9 |
| 19 | Fe25W2 | C2/m (#12) | monoclinic | 2 | no | new composition | GGen | no | -8.776 | 54 | 11.8 |
| 20 | Fe17W | C2/m (#12) | monoclinic | 2 | no | new composition | GGen | no | -8.691 | 36 | 11.7 |
| 21 | Fe26W2 | P-1 (#2) | triclinic | 3 | no | new polymorph | GGen | no | -8.763 | 28 | 11.8 |
| 22 | Fe23W2 | P-1 (#2) | triclinic | 3 | no | new composition | GGen | no | -8.803 | 25 | 11.8 |
| 23 | Fe9W | C2/m (#12) | monoclinic | 3 | no | new composition | GGen | no | -8.895 | 20 | 11.9 |
| 24 | Fe2Si | P-3m1 (#164) | trigonal | 3 | no | reference | MP | no | -7.823 | 6 | 10.8 |
| 25 | Fe16W2 | C2/m (#12) | monoclinic | 4 | no | new composition | GGen | no | -8.946 | 18 | 12.0 |

Showing the 25 closest of 228 phases; the summary JSON below has the full list.

### Best structures from this run

Each structure below is its own CIF file produced by this run, ready to hand to another route.

Fe18SiW in P1 (#1), 8 meV/atom above the hull, -8.574 eV/atom, 20 atoms.

> Embedded file: [Fe18SiW — P1 (#1)](https://ouro.foundation/files/magnes/fe18siw-p1-1)

Fe17Si2W in P1 (#1), 15 meV/atom above the hull, -8.483 eV/atom, 20 atoms.

> Embedded file: [Fe17Si2W — P1 (#1)](https://ouro.foundation/files/magnes/fe17si2w-p1-1)

Fe15SiW2 in P1 (#1), 23 meV/atom above the hull, -8.832 eV/atom, 18 atoms.

> Embedded file: [Fe15SiW2 — P1 (#1)](https://ouro.foundation/files/magnes/fe15siw2-p1-1)

### Phase diagram

The hull is drawn from every Fe-Si-W structure in the database, published and generated alike, so the binary phases that shape it appear alongside this run's candidates.

> Embedded file: [GGen phase diagram for Fe-Si-W](https://ouro.foundation/files/magnes/ggen-phase-diagram-for-fe-si-w)

### Where the time went

| Stage | Seconds | Share |
| ----- | ------- | ----- |
| Candidate generation | 1950.6 | 97% |
| Candidate relaxation gpu | 1756.1 | 87% |
| Candidate generation cpu | 342.3 | 17% |
| Terminal generation | 50.6 | 3% |
| Setup and load | 7.9 | 0% |
| Hull and stability | 1.5 | 0% |
| Enumeration | 0.4 | 0% |
| Finalization | 0.0 | 0% |
| Total | 2011.0 | 100% |

### Parameters

| Parameter | Value |
| --------- | ----- |
| Min atoms | 2 |
| Max atoms | 20 |
| Trials per composition | 15 |
| Max stoichiometries | 100 |
| Crystal systems | tetragonal, hexagonal |
| Min element fraction | {'Fe': 0.4, 'Si': 0.03, 'W': 0.04} |
| Max element fraction | {'Fe': 0.9, 'W': 0.3, 'Si': 0.35} |
| Require all elements | True |
| Skip existing formulas | False |
| Near-hull cutoff (eV/atom) | 0.15 |
| Relaxation max steps | 400 |
| Relaxation optimizer | fire |
| Random seed | 20260911 |

### Downloads

> Embedded file: [GGen exploration summary for Fe-Si-W](https://ouro.foundation/files/magnes/ggen-exploration-summary-for-fe-si-w)

> Embedded file: [GGen candidate CIFs for Fe-Si-W](https://ouro.foundation/files/magnes/ggen-candidate-cifs-for-fe-si-w)

## Assets in this post

- [Fe18SiW — P1 (#1)](https://ouro.foundation/files/magnes/fe18siw-p1-1) (file, id `8dd48be6-bbe1-4b82-b42b-9313fabb3b46`)
- [Fe17Si2W — P1 (#1)](https://ouro.foundation/files/magnes/fe17si2w-p1-1) (file, id `ae7755ab-33fe-468a-b840-4a5fe9925bed`)
- [Fe15SiW2 — P1 (#1)](https://ouro.foundation/files/magnes/fe15siw2-p1-1) (file, id `65e14aa4-876b-4fac-b711-3ee6c7dbdf01`)
- [GGen phase diagram for Fe-Si-W](https://ouro.foundation/files/magnes/ggen-phase-diagram-for-fe-si-w) (file, id `c338eaec-abff-4fc1-af74-4974bb85479e`)
- [GGen exploration summary for Fe-Si-W](https://ouro.foundation/files/magnes/ggen-exploration-summary-for-fe-si-w) (file, id `297f335d-8d91-4a07-9a09-9d071352bb33`)
- [GGen candidate CIFs for Fe-Si-W](https://ouro.foundation/files/magnes/ggen-candidate-cifs-for-fe-si-w) (file, id `7d112560-8fe3-43fd-ad94-2a250eb7f6ab`)