BPd3
BPd3 is a thermodynamically stable metallic alloy composed of boron and palladium that is frequently studied for its structural and catalytic properties.
About BPd3
BPd3 is a metallic platinum-group alloy that occupies a stable position on the convex hull. Its structural integrity and electronic properties make it a subject of significant interest within the field of transition metal borides and precious metal alloys.
As a highly studied member of the platinum-group alloy class, BPd3 demonstrates robust thermodynamic stability. Its metallic nature and structural versatility are supported by a substantial body of experimental and computational data, highlighting its potential utility in catalytic processes.
Key Properties
Cross-validated computational properties for BPd3, 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 BPd3. 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 BPd3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -19.320 | 10.74 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 10.49 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.65 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 9.33 |
| P4mm (No. 99) | Tetragonal | — | — | — | 8.87 |
| P4mm (No. 99) | Tetragonal | — | — | — | 9.83 |
| P4mm (No. 99) | Tetragonal | — | — | — | 7.70 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 10.73 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 11.09 |
| Pnma (No. 62) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 8.53 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.22 |
Applications
Where BPd3 is used.
Frequently Asked Questions
Common questions about BPd3, answered from cross-validated data.
What is BPd3?
BPd3 is a thermodynamically stable metallic alloy composed of boron and palladium that is frequently studied for its structural and catalytic properties.
What is BPd3 used for?
What is the band gap of BPd3?
Is BPd3 a metal, semiconductor, or insulator?
Is BPd3 thermodynamically stable?
What is the crystal structure of BPd3?
What is the density of BPd3?
How many polymorphs of BPd3 are known?
What elements does BPd3 contain?
Where does the data for BPd3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, BPd3 distinguishes itself through its thermodynamic stability compared to other complex intermetallics like BaPd or the pnictide-based As2Pt. While many members of this class are explored for specific catalytic pathways, BPd3 stands out due to the extensive structural data available, reflecting a well-characterized phase that contrasts with the varied stoichiometry found in siblings such as Ga2Ru or IrSe2.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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