CaInPd2
CaInPd2 is a metastable, semimetallic ternary alloy composed of calcium, indium, and palladium that is primarily studied for its potential catalytic applications.
About CaInPd2
CaInPd2 is a complex ternary alloy belonging to the platinum-group catalyst family. Characterized by a near-zero-gap electronic structure, it functions as a semimetallic material that bridges the gap between traditional metallic catalysts and semiconducting materials. Its metastable nature makes it a subject of significant interest for researchers investigating non-equilibrium phase behavior in intermetallic compounds. The material is well-documented across multiple structural databases, reflecting its importance in fundamental solid-state chemistry studies. Its electronic configuration suggests potential utility in specialized catalytic processes where precise control over charge carrier density is required. By leveraging the unique coordination environments provided by the calcium, indium, and palladium atoms, this compound offers a distinct platform for exploring surface-mediated reactions.
Key Properties
Cross-validated computational properties for CaInPd2, 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 CaInPd2. 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 CaInPd2, 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 | -0.706 | — |
| — | — | 0.00 | 0.0000 | -0.698 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0301 | -19.556 | 7.99 |
| — | — | 0.00 | 0.0301 | -0.668 | — |
| Immm (No. 71) | orthorhombic | 0.02 | 1.6521 | -17.934 | 0.55 |
| Pmma (No. 51) | orthorhombic | — | — | — | 6.07 |
| Fm-3m (No. 225) | cubic | — | — | — | 8.00 |
| Fm-3m (No. 225) | cubic | — | — | — | 8.12 |
| Fm-3m (No. 225) | cubic | — | — | — | 7.76 |
| Fm-3m (No. 225) | cubic | — | — | — | 7.83 |
Applications
Where CaInPd2 is used.
Frequently Asked Questions
Common questions about CaInPd2, answered from cross-validated data.
What is CaInPd2?
CaInPd2 is a metastable, semimetallic ternary alloy composed of calcium, indium, and palladium that is primarily studied for its potential catalytic applications.
What is CaInPd2 used for?
What is the band gap of CaInPd2?
Is CaInPd2 a metal, semiconductor, or insulator?
Is CaInPd2 thermodynamically stable?
What is the crystal structure of CaInPd2?
How many polymorphs of CaInPd2 are known?
What elements does CaInPd2 contain?
Where does the data for CaInPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloy catalysts, CaInPd2 occupies a unique niche compared to more conventional binary systems like BaPd or GeRu. While many of its class members exhibit distinct metallic or semiconducting behaviors, the semimetallic character of this ternary compound provides a specialized electronic landscape that differentiates it from the more standard structural motifs found in materials such as P3Ru or As2Pt.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CaInPd2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →