Si2Ru
Si2Ru is a stable, semiconducting ruthenium silicide utilized in the study and development of advanced silicon-based anode materials for energy storage.
About Si2Ru
Si2Ru is a thermodynamically stable ruthenium silicide that functions as a semiconducting material. Its position on the convex hull underscores its structural integrity, making it a reliable candidate for investigations into advanced silicon-based anode architectures. The compound is characterized by a high degree of structural data availability, reflecting its significance in materials science research.
This material is primarily utilized in the development of next-generation anode technologies where stability and electronic performance are critical. By leveraging its unique semiconducting properties, researchers aim to optimize the charge-discharge cycles and structural longevity of silicon-based energy storage systems.
Key Properties
Cross-validated computational properties for Si2Ru, 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 Si2Ru. 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 Si2Ru, 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. |
|---|---|---|---|---|---|
| — | — | 0.56 | 0.0000 | -0.536 | — |
| Cmce (No. 64) | orthorhombic | 0.41 | 0.0000 | -14.886 | 6.24 |
| Cmce (No. 64) | orthorhombic | 0.57 | 0.0035 | -0.405 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1148 | -0.294 | — |
| — | — | 0.00 | 0.1236 | -0.412 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1274 | -14.758 | 5.96 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2712 | -0.137 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2889 | -14.597 | 5.69 |
| — | — | 0.00 | 0.2946 | -0.241 | — |
| — | — | 0.00 | 0.9781 | 0.442 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.12 |
| P1 (No. 1) | triclinic | — | — | — | 5.14 |
Applications
Where Si2Ru is used.
Frequently Asked Questions
Common questions about Si2Ru, answered from cross-validated data.
What is Si2Ru?
Si2Ru is a stable, semiconducting ruthenium silicide utilized in the study and development of advanced silicon-based anode materials for energy storage.
What is Si2Ru used for?
What is the band gap of Si2Ru?
Is Si2Ru a metal, semiconductor, or insulator?
Is Si2Ru thermodynamically stable?
What is the crystal structure of Si2Ru?
What is the density of Si2Ru?
How many polymorphs of Si2Ru are known?
What elements does Si2Ru contain?
Where does the data for Si2Ru come from?
How It Compares
Within the silicon anode materials class.
Within the diverse family of silicon anode materials, Si2Ru stands out for its robust thermodynamic stability compared to more reactive or metastable silicides like NaSi. While materials such as Mg2Si and MoSi2 are frequently explored for their specific mechanical or conductive properties, Si2Ru offers a distinct electronic profile that bridges the gap between traditional silicon-based semiconductors and more complex transition metal silicides.
Related Compounds
Other Silicon Anode Materials 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.
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