LiSi
LiSi is a semiconducting lithium silicide compound studied primarily for its role in the development of advanced silicon-based battery anode materials.
About LiSi
LiSi is a semiconducting binary compound within the silicon anode materials family. Its electronic properties and near-hull thermodynamic stability make it a subject of significant interest for researchers investigating high-capacity lithium-ion battery electrodes. The compound is supported by a robust body of structural data, reflecting its complex phase space.
As a lithium-silicon phase, it plays a critical role in the electrochemical lithiation of silicon. Understanding its structural evolution is essential for developing stable, long-lasting energy storage systems that leverage the high theoretical capacity of silicon-based architectures.
Key Properties
Cross-validated computational properties for LiSi, 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 LiSi. 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 LiSi, 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 | 0.0000 | -0.202 | — |
| I41/a (No. 88) | tetragonal | 0.00 | 0.0122 | -3.829 | 1.88 |
| — | — | 0.00 | 0.0680 | -0.134 | — |
| I41/a (No. 88) | tetragonal | 0.16 | 0.1309 | -0.065 | — |
| — | — | 0.00 | 0.1310 | -0.071 | — |
| I41/a (No. 88) | tetragonal | 0.16 | 0.1312 | -0.064 | — |
| — | — | 0.00 | 0.1838 | -0.019 | — |
| — | — | 0.00 | 0.1979 | -0.005 | — |
| — | — | 0.00 | 0.2020 | -0.000 | — |
| I41/a (No. 88) | tetragonal | 1.38 | 0.2179 | -3.624 | 1.19 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2457 | 0.050 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2959 | -3.546 | 1.93 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiSi.
Applications
Where LiSi is used.
Frequently Asked Questions
Common questions about LiSi, answered from cross-validated data.
What is LiSi?
LiSi is a semiconducting lithium silicide compound studied primarily for its role in the development of advanced silicon-based battery anode materials.
What is LiSi used for?
What is the band gap of LiSi?
Is LiSi a metal, semiconductor, or insulator?
Is LiSi thermodynamically stable?
What is the crystal structure of LiSi?
What is the density of LiSi?
How many polymorphs of LiSi are known?
How is LiSi synthesized?
What elements does LiSi contain?
Where does the data for LiSi come from?
How It Compares
Within the silicon anode materials class.
Within the broader class of silicon-based materials, LiSi occupies a distinct niche compared to more rigid, covalently bonded structures like pure Si or the transition metal silicides such as MoSi2 and FeSi. While compounds like Mg2Si and BaSi2 are often studied for their electronic or thermoelectric properties, LiSi is primarily defined by its role as an intermediate phase in the lithium-silicon alloying process, distinguishing it from the more inert or structurally distinct members of the silicide family.
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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