Li1Pd2Y1
Li1Pd2Y1 is a metastable semiconducting alloy composed of lithium, palladium, and yttrium used in catalytic materials research.
About Li1Pd2Y1
Li1Pd2Y1 is a distinct member of the platinum-group alloy catalyst family, characterized by its semiconducting electronic structure. As a metastable phase, it represents a specialized configuration of lithium, palladium, and yttrium that offers unique pathways for chemical transformation and surface interactions.
This compound is primarily of interest in materials science for its potential to serve as a catalyst in complex chemical reactions. Its specific structural arrangement provides a platform for researchers to investigate how alloying platinum-group metals with lighter elements like lithium can tune electronic properties for targeted catalytic performance.
Key Properties
Cross-validated computational properties for Li1Pd2Y1, 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 Li1Pd2Y1, 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 | 0.0357 | -17.837 | 6.90 |
| Immm (No. 71) | orthorhombic | 1.12 | 1.8173 | -16.056 | 0.51 |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
Applications
Where Li1Pd2Y1 is used.
Frequently Asked Questions
Common questions about Li1Pd2Y1, answered from cross-validated data.
What is Li1Pd2Y1?
Li1Pd2Y1 is a metastable semiconducting alloy composed of lithium, palladium, and yttrium used in catalytic materials research.
What is Li1Pd2Y1 used for?
What is the band gap of Li1Pd2Y1?
Is Li1Pd2Y1 a metal, semiconductor, or insulator?
Is Li1Pd2Y1 thermodynamically stable?
What is the crystal structure of Li1Pd2Y1?
What is the density of Li1Pd2Y1?
How many polymorphs of Li1Pd2Y1 are known?
What elements does Li1Pd2Y1 contain?
Where does the data for Li1Pd2Y1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloys, Li1Pd2Y1 stands out due to its semiconducting nature, which contrasts with the typically metallic behavior found in many other members such as BaPd or LaRh. While many platinum-group alloys are studied for their robust metallic catalytic activity, this compound offers a different electronic profile that may allow for more selective surface reactivity in specific chemical environments.
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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