FeRu
FeRu is a metallic intermetallic alloy of iron and ruthenium characterized by high structural diversity and thermodynamic metastability.
About FeRu
FeRu is a metallic intermetallic compound composed of iron and ruthenium. As a member of the platinum-group alloy catalyst class, it represents a complex structural system that has been extensively documented across multiple databases despite its thermodynamic metastability.
This material is of significant interest to researchers investigating the electronic properties of transition metal alloys. Its metallic nature and structural diversity make it a subject of study for those exploring catalytic behaviors and the fundamental interactions between iron and ruthenium at the atomic scale.
Key Properties
Cross-validated computational properties for FeRu, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FeRu. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for FeRu, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0670 | 0.067 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0727 | 0.071 | — |
| — | — | 0.00 | 0.1211 | 0.121 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1283 | -8.744 | 10.58 |
| — | — | 0.00 | 0.1656 | 0.166 | — |
| — | — | 0.00 | 0.1735 | 0.174 | — |
| — | — | 0.00 | 0.2219 | 0.222 | — |
| — | — | 0.00 | 0.9629 | 0.963 | — |
| — | — | 0.00 | 1.1506 | 1.151 | — |
| — | — | 0.00 | 1.1582 | 1.158 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.35 |
| P1 (No. 1) | triclinic | — | — | — | 9.22 |
Applications
Where FeRu is used.
Frequently Asked Questions
Common questions about FeRu, answered from cross-validated data.
What is FeRu?
FeRu is a metallic intermetallic alloy of iron and ruthenium characterized by high structural diversity and thermodynamic metastability.
What is FeRu used for?
What is the band gap of FeRu?
Is FeRu a metal, semiconductor, or insulator?
Is FeRu thermodynamically stable?
What is the crystal structure of FeRu?
How many polymorphs of FeRu are known?
What elements does FeRu contain?
Where does the data for FeRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more thermodynamically stable members of the platinum-group alloy class such as GeRu, FeRu exists above the hull, indicating a higher degree of structural instability. While compounds like As2Pt or IrSe2 are often explored for their specific semiconducting or catalytic niches, FeRu is distinguished by its high structural richness, with over a hundred reported configurations despite its tendency toward instability.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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