BPd2
BPd2 is a thermodynamically stable metallic alloy composed of boron and palladium, primarily utilized in catalytic research.
About BPd2
BPd2 is a metallic platinum-group alloy that occupies a stable position on the convex hull, indicating robust thermodynamic favorability. Its structural complexity is highlighted by extensive reporting across multiple crystallographic databases, reflecting its significance in materials science. As a member of the platinum-group alloy class, this compound is primarily investigated for its potential in catalytic applications where metallic conductivity and phase stability are critical. Its ability to maintain structural integrity makes it a subject of interest for researchers developing advanced surface-active materials.
Key Properties
Cross-validated computational properties for BPd2, 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 BPd2. 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 BPd2, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0000 | -18.031 | 9.72 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.83 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.19 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 10.79 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 10.59 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 9.52 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 10.00 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.33 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 11.64 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.29 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.55 |
Applications
Where BPd2 is used.
Frequently Asked Questions
Common questions about BPd2, answered from cross-validated data.
What is BPd2?
BPd2 is a thermodynamically stable metallic alloy composed of boron and palladium, primarily utilized in catalytic research.
What is BPd2 used for?
What is the band gap of BPd2?
Is BPd2 a metal, semiconductor, or insulator?
Is BPd2 thermodynamically stable?
What is the crystal structure of BPd2?
What is the density of BPd2?
How many polymorphs of BPd2 are known?
What elements does BPd2 contain?
Where does the data for BPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, BPd2 distinguishes itself through its high structural stability compared to more volatile or metastable counterparts like BaPd. While many members of this class, such as P3Ru or As2Pt, are tailored for specific electrochemical environments, BPd2 provides a stable metallic framework that serves as a benchmark for understanding boron-palladium interactions in catalytic systems.
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.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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