Si3Ru2
Si3Ru2 is a stable semiconducting ruthenium silicide investigated for its potential role in high-performance battery anode architectures.
About Si3Ru2
Si3Ru2 is a semiconducting intermetallic compound composed of ruthenium and silicon. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the broader family of metal silicides.
This material is of significant interest in the field of silicon anode materials, where its unique electronic properties and structural integrity are evaluated for potential use in advanced battery technologies. Its stability makes it a reliable subject for fundamental studies into how silicides can improve the performance of lithium-ion systems.
Key Properties
Cross-validated computational properties for Si3Ru2, aggregated across 3 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 Si3Ru2. 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 Si3Ru2, 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. |
|---|---|---|---|---|---|
| Pbcn (No. 60) | orthorhombic | 0.55 | 0.0000 | -16.053 | 6.91 |
| — | — | 0.55 | 0.0000 | -0.625 | — |
| P-4c2 (No. 116) | tetragonal | 0.35 | 0.0000 | -0.489 | — |
| — | — | 0.47 | 0.0221 | -0.603 | — |
| P-4c2 (No. 116) | tetragonal | 0.38 | 0.0272 | -16.026 | 6.92 |
| Pbcn (No. 60) | orthorhombic | 0.02 | 0.2350 | -15.818 | 6.75 |
| — | — | 0.00 | 0.5099 | -0.115 | — |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.6128 | -15.441 | 6.43 |
| P-1 (No. 2) | triclinic | — | — | — | 5.57 |
| P-1 (No. 2) | triclinic | — | — | — | 4.73 |
| P-1 (No. 2) | triclinic | — | — | — | 6.27 |
| P-1 (No. 2) | triclinic | — | — | — | 5.51 |
Applications
Where Si3Ru2 is used.
Frequently Asked Questions
Common questions about Si3Ru2, answered from cross-validated data.
What is Si3Ru2?
Si3Ru2 is a stable semiconducting ruthenium silicide investigated for its potential role in high-performance battery anode architectures.
What is Si3Ru2 used for?
What is the band gap of Si3Ru2?
Is Si3Ru2 a metal, semiconductor, or insulator?
Is Si3Ru2 thermodynamically stable?
What is the crystal structure of Si3Ru2?
What is the density of Si3Ru2?
How many polymorphs of Si3Ru2 are known?
What elements does Si3Ru2 contain?
Where does the data for Si3Ru2 come from?
How It Compares
Within the silicon anode materials class.
Within the diverse landscape of silicon anode materials, Si3Ru2 stands out as a highly stable semiconducting alternative to more common constituents like elemental silicon or magnesium silicide. While materials such as MoSi2 are frequently explored for their refractory nature, Si3Ru2 offers a distinct electronic profile that differentiates it from the metallic or more reactive silicides like NaSi or Mg2Si.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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