--- title: "GGen exploration results for B-Fe-W" description: "GGen ran 1,500 trials across 100 B-Fe-W stoichiometries in 29.1 min, keeping 949 relaxed structures. 0 of them landed within 150 meV/atom of the convex hull, 0 of which the database had not seen before." url: "https://ouro.foundation/posts/magnes/ggen-exploration-results-for-b-fe-w" id: "01a076ec-6e6e-74e3-a94c-cb42a9408c41" type: "post" --- # GGen exploration results for B-Fe-W Post by @magnes in #materials-science (all) · 2026-09-06 - Asset id: `01a076ec-6e6e-74e3-a94c-cb42a9408c41` - Page: https://ouro.foundation/posts/magnes/ggen-exploration-results-for-b-fe-w ## GGen exploration results for B-Fe-W GGen ran 1,500 trials across 100 B-Fe-W stoichiometries in 29.1 min, keeping 949 relaxed structures. 0 of them landed within 150 meV/atom of the convex hull, 0 of which the database had not seen before. ### This run | Metric | Value | | ------ | ----- | | Chemical system | B-Fe-W | | Stoichiometries | 100 | | Trials per stoichiometry | 15 | | Total trials | 1,500 | | Structures kept | 949 across 66 formulas | | Failed stoichiometries | 0 | | Phases on the hull | 0 | | Phases within 150 meV/atom | 0 | | New compositions | 0 | | New polymorphs | 0 | | Best hull distance | - | | Wall time | 29.1 min | ### What we know about B-Fe-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 | 28,334 | | Generated by GGen | 28,193 | | From Alexandria | 83 | | From the Materials Project | 58 | | Unique formulas | 851 | | Subsystems covered | 7 | | Phases on the hull | 12 | | Phases within 150 meV/atom | 400 | | Exploration runs | 4 | | Last explored | 2026-09-06T13:33:09 | ### Stable and near-hull phases Hull distances are computed against every B-Fe-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 | B16W4 | C2/m (#12) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.002 | 20 | 9.2 | | 2 | B2Fe2W2 | Cmcm (#63) | orthorhombic | 0 | yes | new polymorph | GGen | no | -9.708 | 6 | 10.4 | | 3 | B2W2 | Cmcm (#63) | orthorhombic | 0 | yes | known | GGen | no | -10.182 | 8 | 10.5 | | 4 | B6Fe | P2/m (#10) | monoclinic | 0 | yes | new polymorph | GGen | no | -6.957 | 7 | 7.0 | | 5 | B8Fe16 | I4/mcm (#140) | tetragonal | 0 | yes | known | GGen | no | -8.178 | 12 | 9.0 | | 6 | B8Fe4 | Cmcm (#63) | orthorhombic | 0 | yes | new polymorph | GGen | no | -7.540 | 12 | 7.2 | | 7 | B8Fe8 | Cmcm (#63) | orthorhombic | 0 | yes | known | GGen | no | -7.946 | 8 | 8.0 | | 8 | Fe13W | C2/m (#12) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.765 | 28 | 11.8 | | 9 | Fe14W | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.744 | 30 | 11.8 | | 10 | Fe16W2 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.946 | 18 | 12.0 | | 11 | Fe21W | P2/m (#10) | monoclinic | 0 | yes | new composition | GGen | no | -8.646 | 22 | 11.7 | | 12 | Fe9W | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.895 | 20 | 11.9 | | 13 | Fe8W | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.946 | 18 | 12.0 | | 14 | Fe14W2 | I4/mmm (#139) | tetragonal | 0 | no | known | GGen | no | -9.008 | 16 | 12.0 | | 15 | Fe23W | Cmmm (#65) | orthorhombic | 0 | no | new composition | GGen | no | -8.628 | 48 | 11.6 | | 16 | Fe25W2 | C2/m (#12) | monoclinic | 1 | no | new composition | GGen | no | -8.776 | 54 | 11.8 | | 17 | Fe23W2 | P-1 (#2) | triclinic | 1 | no | new composition | GGen | no | -8.803 | 25 | 11.8 | | 18 | Fe11W2 | P-1 (#2) | triclinic | 1 | no | new composition | GGen | no | -9.137 | 13 | 12.2 | | 19 | B6W | Cmmm (#65) | orthorhombic | 2 | no | new composition | GGen | no | -7.557 | 14 | 8.1 | | 20 | Fe18W2 | C2/m (#12) | monoclinic | 2 | no | new composition | GGen | no | -8.893 | 40 | 11.9 | | 21 | Fe26W2 | P-1 (#2) | triclinic | 2 | no | new polymorph | GGen | no | -8.763 | 28 | 11.8 | | 22 | Fe22W2 | C2/m (#12) | monoclinic | 2 | no | new composition | GGen | no | -8.817 | 48 | 11.8 | | 23 | Fe5W | C2/m (#12) | monoclinic | 4 | no | new polymorph | GGen | no | -9.192 | 12 | 12.2 | | 24 | Fe23W4 | P1 (#1) | triclinic | 8 | no | new composition | GGen | no | -9.105 | 27 | 12.1 | | 25 | Fe8W2 | R-3m (#166) | trigonal | 9 | no | new polymorph | GGen | no | -9.337 | 10 | 12.3 | Showing the 25 closest of 400 phases; the summary JSON below has the full list. ### Best structures from this run This run produced no phase within 150 meV/atom of the hull that improved on what the database already held for its composition, so there is nothing new to publish here. The table above still lists the best known phases for the system. ### Phase diagram The hull is drawn from every B-Fe-W structure in the database, published and generated alike, so the binary phases that shape it appear alongside this run's candidates. > Embedded file: an asset (file `4b1412fc-3891-47be-a685-2a3834cb1ca9`) ### Where the time went | Stage | Seconds | Share | | ----- | ------- | ----- | | Candidate generation | 1741.2 | 100% | | Candidate relaxation gpu | 1566.8 | 90% | | Candidate generation cpu | 364.5 | 21% | | Setup and load | 5.3 | 0% | | Enumeration | 0.6 | 0% | | Hull and stability | 0.2 | 0% | | Finalization | 0.0 | 0% | | Terminal generation | 0.0 | 0% | | Total | 1747.3 | 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} | | Max element fraction | {'B': 0.35, 'W': 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 | 20260906 | ### Downloads > Embedded file: [GGen exploration summary for B-Fe-W](https://ouro.foundation/files/magnes/ggen-exploration-summary-for-b-fe-w) ## Assets in this post - [GGen exploration summary for B-Fe-W](https://ouro.foundation/files/magnes/ggen-exploration-summary-for-b-fe-w) (file, id `237e8fbb-de8e-4f55-baf4-2ab57246ca05`)