LiPd
LiPd is a thermodynamically stable metallic alloy consisting of lithium and palladium that functions as a catalyst.
About LiPd
LiPd is a metallic alloy composed of lithium and palladium, distinguished by its thermodynamic stability on the convex hull. As a member of the platinum-group alloy class, it leverages the unique electronic properties of its constituent transition metal to facilitate complex chemical transformations. Its robust structural profile is supported by extensive documentation across multiple materials databases, highlighting its reliability for research and industrial development. The compound serves as a critical candidate for applications requiring stable, metallic catalytic surfaces. By combining the reactive potential of palladium with the structural influence of lithium, LiPd provides a distinct electronic environment suitable for advanced catalytic processes. Its position on the convex hull ensures that it remains a stable, well-defined phase under standard conditions.
Key Properties
Cross-validated computational properties for LiPd, aggregated across 5 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiPd. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiPd, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -13.090 | 6.87 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0215 | -13.069 | 7.26 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 6.84 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.46 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.01 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.56 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.34 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.92 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.28 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.99 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.46 |
Applications
Where LiPd is used.
Frequently Asked Questions
Common questions about LiPd, answered from cross-validated data.
What is LiPd?
LiPd is a thermodynamically stable metallic alloy consisting of lithium and palladium that functions as a catalyst.
What is LiPd used for?
What is the band gap of LiPd?
Is LiPd a metal, semiconductor, or insulator?
Is LiPd thermodynamically stable?
What is the crystal structure of LiPd?
What is the density of LiPd?
How many polymorphs of LiPd are known?
What elements does LiPd contain?
Where does the data for LiPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, LiPd stands out for its specific stoichiometry and metallic character, contrasting with more complex intermetallics like GeRu or IrSe2. While many siblings in this class, such as BaPd or LaRh, exhibit varied structural symmetries and electronic behaviors, LiPd is notable for its high degree of structural documentation, reflecting its fundamental importance in the study of lithium-transition metal 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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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