BaPd
BaPd is a stable semimetallic intermetallic alloy composed of barium and palladium, primarily used in materials science research for catalytic applications.
About BaPd
BaPd is a thermodynamically stable intermetallic compound that occupies a unique position within the platinum-group alloy class. Characterized by its near-zero-gap semimetallic electronic structure, it represents a distinct chemical environment where barium and palladium interact to form a robust crystalline framework. Its presence on the convex hull underscores its structural integrity, making it a reliable subject for fundamental studies in solid-state chemistry.
This material is primarily utilized in academic and industrial research focused on developing high-performance catalysts. By leveraging the specific electronic properties of its constituent elements, researchers investigate BaPd to understand how semimetallic behavior influences surface reactivity and catalytic efficiency in complex chemical transformations.
Key Properties
Cross-validated computational properties for BaPd, 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 BaPd. 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 BaPd, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -4.099 | 6.38 |
| Cmcm (No. 63) | orthorhombic | 0.03 | 0.0056 | -4.093 | 6.48 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 4.55 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.31 |
| P1 (No. 1) | Triclinic | — | — | — | 5.24 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.86 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.22 |
| P1 (No. 1) | Triclinic | — | — | — | 3.97 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.03 |
| P1 (No. 1) | Triclinic | — | — | — | 6.33 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.18 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.97 |
Applications
Where BaPd is used.
Frequently Asked Questions
Common questions about BaPd, answered from cross-validated data.
What is BaPd?
BaPd is a stable semimetallic intermetallic alloy composed of barium and palladium, primarily used in materials science research for catalytic applications.
What is BaPd used for?
What is the band gap of BaPd?
Is BaPd a metal, semiconductor, or insulator?
Is BaPd thermodynamically stable?
What is the crystal structure of BaPd?
What is the density of BaPd?
How many polymorphs of BaPd are known?
What elements does BaPd contain?
Where does the data for BaPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, BaPd stands out for its specific stoichiometry and semimetallic nature compared to more traditional transition metal compounds like PdSe or As2Pt. While many members of this class are optimized for specific semiconductor or metallic applications, BaPd is distinguished by its high structural stability and its role as a well-documented phase in the broader landscape of intermetallic catalysts.
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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