GGen ran 150 trials across 10 Cr-Fe-Zr stoichiometries in 6.2 min, keeping 153 relaxed structures. 1 of them landed within 150 meV/atom of the convex hull, 1 of which the database had not seen before. The leading generated candidate is CrFe11 in P-1 (#2), which sits on the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Cr-Fe-Zr |
Stoichiometries | 10 |
Trials per stoichiometry | 15 |
Total trials | 150 |
Structures kept | 153 across 13 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 1 |
New compositions | 1 |
New polymorphs | 0 |
Best hull distance | 146 meV/atom (Cr2Fe7Zr9) |
Wall time | 6.2 min |
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 | 5,508 |
Generated by GGen | 5,332 |
From Alexandria | 133 |
From the Materials Project | 43 |
Hull distances are computed against every Cr-Fe-Zr 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 | E/atom (eV) | Atoms |
|---|
Showing the 25 closest of 110 phases; the summary JSON below has the full list.
Each structure below is its own CIF file, ready to hand to another route.
CrFe11 in P-1 (#2), on the hull, -8.551 eV/atom, 12 atoms.
GGen Cr-Fe-Zr candidate: P-1 (#2), on the hull, -8.551 eV/atom, 12 atoms
CrFe8 in R-3 (#148), on the hull, -8.586 eV/atom, 9 atoms.
GGen Cr-Fe-Zr candidate: R-3 (#148), on the hull, -8.586 eV/atom, 9 atoms
CrFe10 in P-1 (#2), 0 meV/atom above the hull, -8.561 eV/atom, 11 atoms.
GGen Cr-Fe-Zr candidate: P-1 (#2), 0 meV/atom above the hull, -8.561 eV/atom, 11 atoms
Interactive phase diagram generated from the GGen exploration
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 249.1 | 67% |
Terminal generation | 58.4 | 16% |
Setup and load |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 20 |
Trials per composition | 15 |
Max stoichiometries | 10 |
Structured exploration summary, parameters, database stats, and stable phase metadata
Selected stable or near-hull GGen candidates as CIF files
Unique formulas |
186 |
Subsystems covered | 7 |
Phases on the hull | 5 |
Phases within 150 meV/atom | 110 |
Exploration runs | 1 |
Last explored | 2026-08-01T17:32:48 |
Volume/atom (ų)
1 | CrFe11 | P-1 (#2) | triclinic | 0 | yes | new composition | -8.551 | 12 | 11.5 |
2 | CrFe8 | R-3 (#148) | trigonal | 0 | yes | new polymorph | -8.586 | 9 | 11.5 |
3 | Zr3Fe | Cmcm (#63) | orthorhombic | 0 | yes | reference | -8.643 | 8 | 20.1 |
4 | ZrCr2 | Fd-3m (#227) | cubic | 0 | yes | reference | -9.317 | 6 | 15.1 |
5 | ZrFe2 | Fd-3m (#227) | cubic | 0 | yes | reference | -8.771 | 6 | 14.6 |
6 | CrFe10 | P-1 (#2) | triclinic | 0 | no | new composition | -8.561 | 11 | 11.5 |
7 | CrFe9 | P-1 (#2) | triclinic | 1 | no | new composition | -8.571 | 10 | 11.5 |
8 | Zr6Fe23 | Fm-3m (#225) | cubic | 1 | no | reference | -8.643 | 29 | 13.9 |
9 | CrFe6 | C2/m (#12) | monoclinic | 3 | no | new composition | -8.621 | 14 | 11.5 |
10 | Cr2Fe10 | C2/m (#12) | monoclinic | 5 | no | new polymorph | -8.647 | 12 | 11.5 |
11 | CrFe7 | P2/m (#10) | monoclinic | 5 | no | new polymorph | -8.597 | 8 | 11.5 |
12 | Zr2Fe | I4/mcm (#140) | tetragonal | 10 | no | reference | -8.658 | 6 | 18.7 |
13 | CrFe5 | Cmmm (#65) | orthorhombic | 11 | no | new polymorph | -8.641 | 6 | 11.5 |
14 | Cr2Fe8 | R-3m (#166) | trigonal | 19 | no | new polymorph | -8.672 | 15 | 11.5 |
15 | CrFe4 | R-3m (#166) | trigonal | 19 | no | new polymorph | -8.672 | 15 | 11.5 |
16 | Cr2Fe9 | C2/m (#12) | monoclinic | 21 | no | new composition | -8.649 | 22 | 11.5 |
17 | Fe11Zr4 | P-1 (#2) | triclinic | 22 | no | new composition | -8.682 | 15 | 14.1 |
18 | Cr2Fe5 | Fmmm (#69) | orthorhombic | 25 | no | new composition | -8.768 | 28 | 11.5 |
19 | Zr2CrFe3 | Amm2 (#38) | orthorhombic | 26 | no | reference | -8.881 | 12 | 14.6 |
20 | Fe7Zr2 | C2/m (#12) | monoclinic | 27 | no | new polymorph | -8.633 | 18 | 13.8 |
21 | Cr2Fe3 | Fmmm (#69) | orthorhombic | 28 | no | new composition | -8.900 | 20 | 11.5 |
22 | Zr2Cr3Fe | Amm2 (#38) | orthorhombic | 28 | no | reference | -9.152 | 12 | 15.0 |
23 | Cr6Fe5 | I4/mmm (#139) | tetragonal | 29 | no | new composition | -9.071 | 22 | 11.5 |
24 | Cr2Fe7 | P-31m (#162) | trigonal | 29 | no | new composition | -8.689 | 9 | 11.4 |
25 | ZrCrFe | Amm2 (#38) | orthorhombic | 30 | no | reference | -9.014 | 12 | 14.7 |
32.9
9% |
Hull and stability | 31.1 | 8% |
Enumeration | 0.3 | 0% |
Finalization | 0.0 | 0% |
Total | 371.8 | 100% |
Crystal systems |
tetragonal |
Max element fraction | {'Fe': 0.5} |
Require all elements | True |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
GGen ran 150 trials across 10 Cr-Fe-Zr stoichiometries in 6.2 min, keeping 153 relaxed structures. 1 of them landed within 150 meV/atom of the convex hull, 1 of which the database had not seen before. The leading generated candidate is CrFe11 in P-1 (#2), which sits on the hull (new composition).