Cu1Ir2Si1
Cu1Ir2Si1 is a semimetallic ternary alloy composed of copper, iridium, and silicon that is primarily studied for its potential catalytic properties.
About Cu1Ir2Si1
Cu1Ir2Si1 is a complex ternary alloy belonging to the platinum-group catalyst family. Characterized by a near-zero-gap electronic structure, it exhibits semimetallic behavior that is of significant interest for fundamental studies in condensed matter physics and surface chemistry.
While this material is documented across numerous structural configurations, it is considered thermodynamically unstable relative to its constituent phases. Its unique composition makes it a subject of ongoing investigation for researchers looking to tune catalytic activity through precise elemental substitution.
Key Properties
Cross-validated computational properties for Cu1Ir2Si1, 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 Cu1Ir2Si1, 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 | 0.06 | 3.0761 | -28.396 | 1.25 |
| Immm (No. 71) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Cu1Ir2Si1 is used.
Frequently Asked Questions
Common questions about Cu1Ir2Si1, answered from cross-validated data.
What is Cu1Ir2Si1?
Cu1Ir2Si1 is a semimetallic ternary alloy composed of copper, iridium, and silicon that is primarily studied for its potential catalytic properties.
What is Cu1Ir2Si1 used for?
What is the band gap of Cu1Ir2Si1?
Is Cu1Ir2Si1 a metal, semiconductor, or insulator?
Is Cu1Ir2Si1 thermodynamically stable?
What is the crystal structure of Cu1Ir2Si1?
What is the density of Cu1Ir2Si1?
How many polymorphs of Cu1Ir2Si1 are known?
What elements does Cu1Ir2Si1 contain?
Where does the data for Cu1Ir2Si1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, Cu1Ir2Si1 occupies a distinct niche compared to more stable, well-characterized members like As2Ir or GeRu. Unlike these more robust compounds, Cu1Ir2Si1 is positioned above the thermodynamic hull, highlighting the synthetic challenges often encountered when integrating copper and silicon into iridium-based metallic frameworks.
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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