Si2W
Si2W is a stable, semimetallic tungsten silicide used as a structural component in the design of high-performance silicon-based battery anodes.
About Si2W
Si2W is a stable, near-zero-gap intermetallic silicide that plays a critical role in the development of advanced silicon-based anode materials. Its position on the convex hull underscores its structural integrity, making it a reliable candidate for electronic and energy storage applications where stability is paramount. The material is well-documented in structural databases, reflecting its significance in modern materials science research. It is primarily investigated for its potential to improve the cycling performance and structural durability of silicon anodes in lithium-ion batteries. By integrating tungsten into the silicon framework, researchers aim to mitigate the mechanical degradation typically associated with pure silicon during lithiation cycles.
Key Properties
Cross-validated computational properties for Si2W, 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 Si2W. 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 Si2W, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -23.272 | 9.89 |
| — | — | 0.00 | 0.0000 | -0.345 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0370 | -0.186 | — |
| — | — | 0.33 | 0.0672 | -0.278 | — |
| P6222 (No. 180) | hexagonal | 0.03 | 0.0678 | -23.204 | 9.74 |
| P6222 (No. 180) | hexagonal | 0.23 | 0.1065 | -0.117 | — |
| — | — | 0.00 | 0.8624 | 0.518 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.09 |
| P-1 (No. 2) | triclinic | — | — | — | 10.17 |
| P1 (No. 1) | triclinic | — | — | — | 6.29 |
| P1 (No. 1) | triclinic | — | — | — | 6.35 |
| P1 (No. 1) | triclinic | — | — | — | 7.80 |
Applications
Where Si2W is used.
Frequently Asked Questions
Common questions about Si2W, answered from cross-validated data.
What is Si2W?
Si2W is a stable, semimetallic tungsten silicide used as a structural component in the design of high-performance silicon-based battery anodes.
What is Si2W used for?
What is the band gap of Si2W?
Is Si2W a metal, semiconductor, or insulator?
Is Si2W thermodynamically stable?
What is the crystal structure of Si2W?
What is the density of Si2W?
How many polymorphs of Si2W are known?
What elements does Si2W contain?
Where does the data for Si2W come from?
How It Compares
Within the silicon anode materials class.
Within the diverse class of silicon anode materials, Si2W stands out for its thermodynamic stability compared to more volatile or metastable silicides. While materials like Mg2Si or NaSi are often studied for their specific electrochemical reactivity, Si2W provides a robust, metallic-like framework that contrasts with the semiconducting nature of elemental silicon or the complex structural variations found in MoSi2.
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.
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