BRu
BRu is a metallic boron-ruthenium alloy often studied for its structural properties in the context of platinum-group catalyst research.
About BRu
BRu is a metallic compound composed of boron and ruthenium, belonging to the class of platinum-group alloy catalysts. Its electronic structure exhibits typical metallic behavior, reflecting the strong orbital interactions between the transition metal and the light element component.
While it is a subject of significant structural investigation with numerous reported configurations, it is characterized as a metastable phase. This thermodynamic positioning makes it a focus for studies into phase stability and the synthesis of unconventional catalytic materials.
Key Properties
Cross-validated computational properties for BRu, 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 BRu. 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 BRu, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 1.0946 | -15.585 | 7.65 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 9.87 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.36 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.39 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.33 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.58 |
| Pm (No. 6) | Monoclinic | — | — | — | 10.69 |
| Pm (No. 6) | Monoclinic | — | — | — | 8.74 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 7.76 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.65 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.93 |
Applications
Where BRu is used.
Frequently Asked Questions
Common questions about BRu, answered from cross-validated data.
What is BRu?
BRu is a metallic boron-ruthenium alloy often studied for its structural properties in the context of platinum-group catalyst research.
What is BRu used for?
What is the band gap of BRu?
Is BRu a metal, semiconductor, or insulator?
Is BRu thermodynamically stable?
What is the crystal structure of BRu?
What is the density of BRu?
How many polymorphs of BRu are known?
What elements does BRu contain?
Where does the data for BRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, BRu occupies a distinct niche compared to more stable, highly ordered siblings like GeRu. While many members of this class are engineered for robust performance in industrial catalysis, BRu represents a more complex, metastable system that offers unique insights into the structural diversity possible when pairing ruthenium with light elements.
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.
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