BaPPd
BaPPd is a thermodynamically stable, semiconducting ternary alloy containing barium, phosphorus, and palladium.
About BaPPd
BaPPd is a thermodynamically stable semiconducting compound within the platinum-group alloy catalyst class. Its position on the convex hull indicates a robust structural integrity that makes it a subject of interest for researchers investigating stable, non-metallic catalytic materials. The compound is characterized by a distinct electronic structure that bridges the gap between traditional metallic catalysts and insulating support materials.
This material is part of a growing body of research into complex ternary phosphides and palladium-based alloys. Its stability and semiconducting nature suggest potential utility in specialized chemical synthesis or electronic applications where precise control over charge carrier density is required. With multiple reported structures, it represents a versatile platform for studying structure-property relationships in advanced inorganic materials.
Key Properties
Cross-validated computational properties for BaPPd, 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 BaPPd. 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 BaPPd, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.34 | 0.0000 | -5.121 | 5.96 |
| — | — | 0.00 | 0.0000 | -1.053 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.998 | — |
| — | — | 0.00 | 0.0383 | -1.015 | — |
| — | — | 0.00 | 0.3687 | -0.685 | — |
| — | — | 0.00 | 0.6818 | -0.372 | — |
| — | — | 0.00 | 0.7001 | -0.353 | — |
| — | — | 0.00 | 1.2789 | 0.225 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 6.00 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.85 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.13 |
Applications
Where BaPPd is used.
Frequently Asked Questions
Common questions about BaPPd, answered from cross-validated data.
What is BaPPd?
BaPPd is a thermodynamically stable, semiconducting ternary alloy containing barium, phosphorus, and palladium.
What is BaPPd used for?
What is the band gap of BaPPd?
Is BaPPd a metal, semiconductor, or insulator?
Is BaPPd thermodynamically stable?
What is the crystal structure of BaPPd?
What is the density of BaPPd?
How many polymorphs of BaPPd are known?
What elements does BaPPd contain?
Where does the data for BaPPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, BaPPd occupies a unique niche due to its semiconducting electronic character, distinguishing it from more metallic siblings like BaPd or LaRh. While many members of this class, such as P3Ru or As2Pt, are primarily investigated for their metallic conductivity and catalytic activity, BaPPd offers a distinct electronic profile that may allow for more selective surface interactions in catalytic processes.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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