BRh2
BRh2 is a metastable metallic alloy composed of boron and rhodium that is primarily studied for its potential catalytic properties.
About BRh2
BRh2 is a metastable metallic compound within the platinum-group alloy catalyst family. Its electronic structure is defined by its metallic nature, lacking a band gap, which facilitates efficient charge transport essential for catalytic activity. The material is characterized by a significant degree of structural diversity, as evidenced by the numerous reported configurations found in material databases. This complexity underscores its potential utility in specialized chemical synthesis and surface science applications where transition metal-boron interactions are critical. As a metastable phase, it represents a unique target for researchers aiming to stabilize specific surface geometries for enhanced reactivity.
Key Properties
Cross-validated computational properties for BRh2, 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 BRh2. 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 BRh2, 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 | 0.0600 | -0.189 | — |
| — | — | 0.00 | 0.0687 | -0.209 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0745 | -18.771 | 10.21 |
| — | — | 0.00 | 1.8203 | 1.543 | — |
| P1 (No. 1) | triclinic | — | — | — | 9.50 |
| P1 (No. 1) | triclinic | — | — | — | 8.44 |
| P1 (No. 1) | triclinic | — | — | — | 7.60 |
| P1 (No. 1) | triclinic | — | — | — | 10.29 |
| P1 (No. 1) | triclinic | — | — | — | 6.77 |
| P-1 (No. 2) | triclinic | — | — | — | 9.81 |
| P-1 (No. 2) | triclinic | — | — | — | 8.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.64 |
Applications
Where BRh2 is used.
Frequently Asked Questions
Common questions about BRh2, answered from cross-validated data.
What is BRh2?
BRh2 is a metastable metallic alloy composed of boron and rhodium that is primarily studied for its potential catalytic properties.
What is BRh2 used for?
What is the band gap of BRh2?
Is BRh2 a metal, semiconductor, or insulator?
Is BRh2 thermodynamically stable?
What is the crystal structure of BRh2?
How many polymorphs of BRh2 are known?
What elements does BRh2 contain?
Where does the data for BRh2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloy catalysts, BRh2 occupies a distinct position compared to more thermodynamically stable counterparts like LaRh. While many members of this group, such as As2Pt or GeRu, are frequently investigated for their robust structural frameworks, BRh2 is notable for its metastable nature, which often provides a higher degree of chemical reactivity in catalytic environments. Its metallic character aligns it with other conductive catalysts in the group, yet its specific boron-rhodium bonding environment differentiates it from the pnictide-based members like As2Ir.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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