Ca2Li1Pd1
Ca2Li1Pd1 is a semiconducting ternary intermetallic compound containing calcium, lithium, and palladium that is primarily studied for its structural properties.
About Ca2Li1Pd1
Ca2Li1Pd1 is a complex intermetallic compound belonging to the class of platinum-group alloy catalysts. Characterized by its semiconducting electronic nature, this material represents a unique intersection of alkaline earth, alkali, and noble metal chemistry within a crystalline lattice.
While it exhibits significant structural diversity with numerous reported configurations, the compound is identified as being thermodynamically unstable relative to its constituent elements. This metastable character makes it an intriguing subject for fundamental research into the synthesis and stabilization of complex ternary alloys in catalytic applications.
Key Properties
Cross-validated computational properties for Ca2Li1Pd1, 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 Ca2Li1Pd1, 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 | 0.56 | 1.4305 | -8.828 | 0.26 |
| F-43m (No. 216) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Ca2Li1Pd1 is used.
Frequently Asked Questions
Common questions about Ca2Li1Pd1, answered from cross-validated data.
What is Ca2Li1Pd1?
Ca2Li1Pd1 is a semiconducting ternary intermetallic compound containing calcium, lithium, and palladium that is primarily studied for its structural properties.
What is Ca2Li1Pd1 used for?
What is the band gap of Ca2Li1Pd1?
Is Ca2Li1Pd1 a metal, semiconductor, or insulator?
Is Ca2Li1Pd1 thermodynamically stable?
What is the crystal structure of Ca2Li1Pd1?
What is the density of Ca2Li1Pd1?
How many polymorphs of Ca2Li1Pd1 are known?
What elements does Ca2Li1Pd1 contain?
Where does the data for Ca2Li1Pd1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more robust and stable members of the platinum-group alloy class such as BaPd or LaRh, Ca2Li1Pd1 sits above the thermodynamic hull, indicating a higher degree of synthetic sensitivity. While siblings like GeRu or IrSe2 often demonstrate greater structural persistence, this compound serves as a specialized example of how ternary alloying with lithium and calcium can modulate the electronic properties of palladium-based systems.
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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