NbRh2
NbRh2 is a metallic niobium-rhodium alloy belonging to the platinum-group catalyst family that is frequently studied for its structural complexity.
About NbRh2
NbRh2 is a metallic alloy composed of niobium and rhodium, belonging to the class of platinum-group alloy catalysts. Its electronic structure is defined by a lack of a band gap, reflecting its characteristic metallic conductivity which is essential for its potential role in catalytic processes. While it exhibits significant structural diversity with numerous reported configurations, it is categorized as being above the thermodynamic hull. This suggests that while it is an interesting subject for materials research, it may be metastable under standard conditions.
Key Properties
Cross-validated computational properties for NbRh2, 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 NbRh2. 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 NbRh2, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 0.00 | 0.1043 | -8.645 | 10.66 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.1351 | -8.614 | 10.72 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 8.13 |
| Imma (No. 74) | Orthorhombic | — | — | — | 13.32 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 8.89 |
| Pm (No. 6) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.87 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.90 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 10.24 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.93 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 9.45 |
Applications
Where NbRh2 is used.
Frequently Asked Questions
Common questions about NbRh2, answered from cross-validated data.
What is NbRh2?
NbRh2 is a metallic niobium-rhodium alloy belonging to the platinum-group catalyst family that is frequently studied for its structural complexity.
What is NbRh2 used for?
What is the band gap of NbRh2?
Is NbRh2 a metal, semiconductor, or insulator?
Is NbRh2 thermodynamically stable?
What is the crystal structure of NbRh2?
What is the density of NbRh2?
How many polymorphs of NbRh2 are known?
What elements does NbRh2 contain?
Where does the data for NbRh2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, NbRh2 occupies a distinct niche compared to more stable or common intermetallics like LaRh or GeRu. Unlike members that demonstrate high thermodynamic stability, NbRh2 is characterized by its metastable nature, making it a unique case study in how niobium and rhodium interactions influence structural formation compared to the more readily synthesized siblings in this class.
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).
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