Hf1Ru2Zr1
Hf1Ru2Zr1 is a semimetallic ternary alloy composed of hafnium, ruthenium, and zirconium, primarily investigated for its potential in advanced catalytic processes.
About Hf1Ru2Zr1
Hf1Ru2Zr1 is a sophisticated intermetallic compound belonging to the platinum-group alloy catalyst class. Characterized by a semimetallic, near-zero-gap electronic structure, it exhibits unique charge carrier dynamics that are of significant interest for high-performance catalytic applications. Its thermodynamic stability, positioned near the convex hull, suggests it is a viable candidate for experimental synthesis and structural characterization.
As a member of this specialized metallic family, the compound represents a complex arrangement of transition metals designed to optimize surface reactivity. Its electronic profile allows for efficient electron transfer, making it a compelling subject for researchers seeking to tune catalytic activity through precise elemental composition and structural engineering.
Key Properties
Cross-validated computational properties for Hf1Ru2Zr1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Hf1Ru2Zr1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0032 | -30.505 | 11.48 |
| Immm (No. 71) | orthorhombic | 0.02 | 3.8613 | -26.647 | 0.98 |
| Immm (No. 71) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Hf1Ru2Zr1 is used.
Frequently Asked Questions
Common questions about Hf1Ru2Zr1, answered from cross-validated data.
What is Hf1Ru2Zr1?
Hf1Ru2Zr1 is a semimetallic ternary alloy composed of hafnium, ruthenium, and zirconium, primarily investigated for its potential in advanced catalytic processes.
What is Hf1Ru2Zr1 used for?
What is the band gap of Hf1Ru2Zr1?
Is Hf1Ru2Zr1 a metal, semiconductor, or insulator?
Is Hf1Ru2Zr1 thermodynamically stable?
What is the crystal structure of Hf1Ru2Zr1?
What is the density of Hf1Ru2Zr1?
How many polymorphs of Hf1Ru2Zr1 are known?
What elements does Hf1Ru2Zr1 contain?
Where does the data for Hf1Ru2Zr1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, Hf1Ru2Zr1 occupies a distinct niche compared to structurally simpler or binary counterparts like Ga2Ru or GeRu. While many members of this class are explored for their specific stoichiometry, this ternary alloy leverages the synergy between hafnium, ruthenium, and zirconium to achieve a stability profile that balances structural complexity with potential synthetic accessibility.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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