Be3Rh
Be3Rh is a thermodynamically stable, metallic intermetallic compound composed of beryllium and rhodium, primarily studied for its potential in catalytic applications.
About Be3Rh
Be3Rh is a metallic intermetallic compound belonging to the class of platinum-group alloy catalysts. Its position on the thermodynamic convex hull indicates high structural stability, making it a robust candidate for research into advanced catalytic processes. The material is characterized by a dense, well-documented structural landscape across multiple databases. Its metallic nature suggests efficient electron transport, which is a critical feature for surface-mediated chemical reactions. This compound is primarily of interest to researchers investigating the fundamental interactions between light elements like beryllium and heavy transition metals in catalytic environments.
Key Properties
Cross-validated computational properties for Be3Rh, 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 Be3Rh. 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 Be3Rh, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -5.088 | 5.76 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0125 | -5.075 | 5.68 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 4.80 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 2.92 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.54 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.51 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.09 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.99 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.57 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.93 |
Applications
Where Be3Rh is used.
Frequently Asked Questions
Common questions about Be3Rh, answered from cross-validated data.
What is Be3Rh?
Be3Rh is a thermodynamically stable, metallic intermetallic compound composed of beryllium and rhodium, primarily studied for its potential in catalytic applications.
What is Be3Rh used for?
What is the band gap of Be3Rh?
Is Be3Rh a metal, semiconductor, or insulator?
Is Be3Rh thermodynamically stable?
What is the crystal structure of Be3Rh?
What is the density of Be3Rh?
How many polymorphs of Be3Rh are known?
What elements does Be3Rh contain?
Where does the data for Be3Rh come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, which includes compounds like LaRh and GeRu, Be3Rh stands out for its high degree of structural documentation and its specific composition involving light-weight beryllium. Unlike many of its heavier or more complex siblings, Be3Rh maintains a stable crystalline arrangement that provides a unique baseline for studying the synergistic effects of rhodium in alloyed 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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