Li1Pd2Zr1
Li1Pd2Zr1 is a metastable, semiconducting ternary alloy composed of lithium, palladium, and zirconium used in advanced materials research.
About Li1Pd2Zr1
Li1Pd2Zr1 is a specialized ternary intermetallic compound within the platinum-group alloy class. Characterized by its semiconducting electronic nature, this material represents a unique intersection of lithium and heavy transition metals, offering distinct structural pathways for catalytic design.
As a metastable phase, it serves as a subject of interest for researchers investigating non-equilibrium materials. Its complex atomic arrangement provides a foundation for understanding how subtle compositional shifts influence the electronic environment in platinum-based catalytic systems.
Key Properties
Cross-validated computational properties for Li1Pd2Zr1, 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 Li1Pd2Zr1, 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 | 0.0323 | -18.346 | 7.90 |
| Immm (No. 71) | orthorhombic | 0.42 | 2.2280 | -16.150 | 0.58 |
| C2/m (No. 12) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
Applications
Where Li1Pd2Zr1 is used.
Frequently Asked Questions
Common questions about Li1Pd2Zr1, answered from cross-validated data.
What is Li1Pd2Zr1?
Li1Pd2Zr1 is a metastable, semiconducting ternary alloy composed of lithium, palladium, and zirconium used in advanced materials research.
What is Li1Pd2Zr1 used for?
What is the band gap of Li1Pd2Zr1?
Is Li1Pd2Zr1 a metal, semiconductor, or insulator?
Is Li1Pd2Zr1 thermodynamically stable?
What is the crystal structure of Li1Pd2Zr1?
What is the density of Li1Pd2Zr1?
How many polymorphs of Li1Pd2Zr1 are known?
What elements does Li1Pd2Zr1 contain?
Where does the data for Li1Pd2Zr1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Compared to more conventional binary platinum-group compounds like BaPd or GeRu, Li1Pd2Zr1 occupies a niche position due to its ternary composition and semiconducting behavior. While many of its siblings in the class exhibit metallic conductivity, this compound stands out for its unique electronic profile, suggesting different charge-transfer dynamics than those found in standard alloys like IrSe2 or LaRh.
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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