Ca2PdPt
Ca2PdPt is a semiconducting intermetallic alloy composed of calcium, palladium, and platinum that serves as a candidate material for catalytic research.
About Ca2PdPt
Ca2PdPt is a specialized intermetallic compound categorized within the platinum-group alloy catalysts. Characterized by its semiconducting electronic behavior, it represents a distinct chemical environment where calcium interacts with precious metals to influence charge transport and surface reactivity.
This material is classified as near-hull, indicating that it is thermodynamically stable enough to be a viable candidate for experimental synthesis. Its existence across multiple structural databases highlights its significance as a subject of interest for researchers exploring new catalytic pathways in complex metallic systems.
Key Properties
Cross-validated computational properties for Ca2PdPt, aggregated across 4 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 Ca2PdPt. 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 Ca2PdPt, 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 | 0.0000 | -0.937 | — |
| — | — | 0.00 | 0.0053 | -0.807 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0238 | -22.945 | 7.50 |
| Immm (No. 71) | orthorhombic | 1.21 | 1.6120 | -21.356 | 0.60 |
| P4/mmm (No. 123) | tetragonal | — | — | 0.003 | — |
| P4/mmm (No. 123) | tetragonal | — | — | 0.001 | — |
Applications
Where Ca2PdPt is used.
Frequently Asked Questions
Common questions about Ca2PdPt, answered from cross-validated data.
What is Ca2PdPt?
Ca2PdPt is a semiconducting intermetallic alloy composed of calcium, palladium, and platinum that serves as a candidate material for catalytic research.
What is Ca2PdPt used for?
What is the band gap of Ca2PdPt?
Is Ca2PdPt a metal, semiconductor, or insulator?
Is Ca2PdPt thermodynamically stable?
What is the crystal structure of Ca2PdPt?
How many polymorphs of Ca2PdPt are known?
What elements does Ca2PdPt contain?
Where does the data for Ca2PdPt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Ca2PdPt occupies a unique niche compared to siblings like BaPd or GeRu. While many members of this class are metallic, the semiconducting nature of Ca2PdPt distinguishes it from more conductive counterparts, potentially offering different electronic tuning capabilities for surface-mediated reactions.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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