Sr2Si
Sr2Si is a stable semiconducting silicide compound utilized in the development of advanced silicon-based anode materials for energy storage.
About Sr2Si
Sr2Si is a semiconducting intermetallic compound that occupies a stable position on the convex hull, indicating its robust thermodynamic nature. As a member of the silicon anode materials class, it is a subject of significant interest for its potential to improve the electrochemical performance and structural integrity of battery electrodes.
This material is frequently studied for its role in advanced energy storage systems where silicon-based architectures are required to overcome traditional capacity limitations. Its structural stability makes it a reliable candidate for investigating the fundamental mechanisms of lithiation and delithiation in high-energy density applications.
Key Properties
Cross-validated computational properties for Sr2Si, 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 Sr2Si. 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 Sr2Si, 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. |
|---|---|---|---|---|---|
| — | — | 0.42 | 0.0000 | -0.368 | — |
| Pnma (No. 62) | orthorhombic | 0.35 | 0.0000 | -0.458 | — |
| Pnma (No. 62) | orthorhombic | 0.34 | 0.0000 | -13.455 | 3.37 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0700 | -0.388 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0700 | -0.388 | — |
| — | — | 0.00 | 0.0776 | -0.291 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0779 | -13.377 | 3.52 |
| — | — | 0.42 | 0.1564 | -0.212 | — |
| — | — | 0.00 | 0.8051 | 0.437 | — |
| — | — | 0.00 | 1.1433 | 0.775 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.37 |
| P-1 (No. 2) | triclinic | — | — | — | 1.63 |
Applications
Where Sr2Si is used.
Frequently Asked Questions
Common questions about Sr2Si, answered from cross-validated data.
What is Sr2Si?
Sr2Si is a stable semiconducting silicide compound utilized in the development of advanced silicon-based anode materials for energy storage.
What is Sr2Si used for?
What is the band gap of Sr2Si?
Is Sr2Si a metal, semiconductor, or insulator?
Is Sr2Si thermodynamically stable?
What is the crystal structure of Sr2Si?
How many polymorphs of Sr2Si are known?
What elements does Sr2Si contain?
Where does the data for Sr2Si come from?
How It Compares
Within the silicon anode materials class.
Within the diverse family of silicon anode materials, Sr2Si distinguishes itself from more common silicides like Mg2Si or the elemental Si semiconductor by its unique alkaline-earth composition. While materials like MoSi2 or FeSi are often explored for their refractory or metallic properties, Sr2Si is specifically evaluated for its potential to buffer the volume expansion challenges inherent in silicon-based battery anodes.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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