LiNbRu2
LiNbRu2 is a semiconducting platinum-group alloy that exists in a metastable state, making it a subject of interest for specialized catalytic research.
About LiNbRu2
LiNbRu2 is a distinct semiconducting compound within the platinum-group alloy catalyst family. Its electronic character suggests unique charge-carrier behavior that differentiates it from typical metallic alloys in this category. Despite its complex composition, it remains a subject of interest for researchers investigating specialized catalytic surfaces. Because it is positioned above the thermodynamic hull, this material is considered metastable, which presents both challenges and opportunities for synthesis and long-term stability in experimental applications. Its existence across multiple structural databases underscores its relevance in computational materials discovery.
Key Properties
Cross-validated computational properties for LiNbRu2, 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 LiNbRu2. 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 LiNbRu2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0182 | -0.100 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1074 | -19.593 | 8.82 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2003 | 0.096 | — |
| — | — | 0.00 | 0.3137 | 0.195 | — |
| Immm (No. 71) | orthorhombic | 0.24 | 3.0808 | -16.620 | 0.66 |
| P-1 (No. 2) | triclinic | — | — | — | 4.37 |
| P-1 (No. 2) | triclinic | — | — | — | 6.60 |
| P-1 (No. 2) | triclinic | — | — | — | 6.57 |
| Cmmm (No. 65) | orthorhombic | — | — | 0.000 | — |
Applications
Where LiNbRu2 is used.
Frequently Asked Questions
Common questions about LiNbRu2, answered from cross-validated data.
What is LiNbRu2?
LiNbRu2 is a semiconducting platinum-group alloy that exists in a metastable state, making it a subject of interest for specialized catalytic research.
What is LiNbRu2 used for?
What is the band gap of LiNbRu2?
Is LiNbRu2 a metal, semiconductor, or insulator?
Is LiNbRu2 thermodynamically stable?
What is the crystal structure of LiNbRu2?
What is the density of LiNbRu2?
How many polymorphs of LiNbRu2 are known?
What elements does LiNbRu2 contain?
Where does the data for LiNbRu2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Compared to more stable or metallic counterparts like Ga2Ru or GeRu, LiNbRu2 stands out due to its semiconducting nature and its metastable state. While many platinum-group alloys in this class are characterized by high stability and metallic conductivity, LiNbRu2 occupies a more niche position, offering a different electronic profile that may be leveraged for targeted catalytic pathways where conventional alloys fall short.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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