Cu1Ru1Zr2
Cu1Ru1Zr2 is a semiconducting ternary alloy containing copper, ruthenium, and zirconium that is being studied for its potential catalytic properties.
About Cu1Ru1Zr2
Cu1Ru1Zr2 is a complex ternary alloy categorized within the platinum-group metal catalyst family. It exhibits semiconducting electronic behavior, which distinguishes it from the metallic nature typically associated with many platinum-group compounds. Its structural diversity is highlighted by numerous reported configurations, reflecting the intricate bonding environment created by the combination of copper, ruthenium, and zirconium.
Despite its structural variety, the compound is characterized as being above the thermodynamic hull, suggesting it is a metastable phase. This metastability is a critical consideration for its potential utility in catalytic processes, where surface reactivity and structural evolution play significant roles in determining performance and longevity in industrial environments.
Key Properties
Cross-validated computational properties for Cu1Ru1Zr2, 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 Cu1Ru1Zr2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.17 | 3.3575 | -4.663 | 0.69 |
| R3m (No. 160) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Cu1Ru1Zr2 is used.
Frequently Asked Questions
Common questions about Cu1Ru1Zr2, answered from cross-validated data.
What is Cu1Ru1Zr2?
Cu1Ru1Zr2 is a semiconducting ternary alloy containing copper, ruthenium, and zirconium that is being studied for its potential catalytic properties.
What is Cu1Ru1Zr2 used for?
What is the band gap of Cu1Ru1Zr2?
Is Cu1Ru1Zr2 a metal, semiconductor, or insulator?
Is Cu1Ru1Zr2 thermodynamically stable?
What is the crystal structure of Cu1Ru1Zr2?
What is the density of Cu1Ru1Zr2?
How many polymorphs of Cu1Ru1Zr2 are known?
What elements does Cu1Ru1Zr2 contain?
Where does the data for Cu1Ru1Zr2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloy catalysts, Cu1Ru1Zr2 occupies a unique position due to its semiconducting character compared to the predominantly metallic behavior of siblings like LaRh or BaPd. While many members of this group are optimized for high-temperature stability, the metastable nature of this compound suggests it may offer distinct catalytic pathways or surface interactions that differ from more thermodynamically robust counterparts like GeRu.
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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