LiSi
Lithium silicide is a binary chemical compound composed of lithium and silicon. It is primarily investigated as a potential anode material for advanced battery technologies due to the ability of silicon to host lithium ions.
Overview
Key Properties
Cross-validated computational properties for LiSi, aggregated across 4 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.
1.38 eV
Range across DFT structures
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.
0.012 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
78
4 databases, 18 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 0.00 | 0.0122 | -3.829 | 1.88 |
| I41/a (No. 88) | tetragonal | 1.38 | 0.2179 | -3.624 | 1.19 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2959 | -3.546 | 1.93 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.69 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 2.07 |
| P1 (No. 1) | Triclinic | — | — | — | 1.08 |
| P63mc (No. 186) | Hexagonal | — | — | — | 1.89 |
| P63mc (No. 186) | Hexagonal | — | — | — | 1.74 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.67 |
| P1 (No. 1) | Triclinic | — | — | — | 1.12 |
| I41/a (No. 88) | Tetragonal | — | — | — | 1.88 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.07 |
Uses
Applications
Where LiSi is used.
Lithium-ion battery researchEnergy storage developmentMaterials science studies
Reference
Frequently Asked Questions
Common questions about LiSi, answered from cross-validated data.
What is LiSi?
Lithium silicide is a binary chemical compound composed of lithium and silicon. It is primarily investigated as a potential anode material for advanced battery technologies due to the ability of silicon to host lithium ions.
More questions
What is LiSi used for?
LiSi is used in lithium-ion battery research, energy storage development, and materials science studies.
What is the band gap of LiSi?
LiSi has a DFT-computed band gap of 1.38 eV across 78 reported structures.
Is LiSi a metal, semiconductor, or insulator?
With a band gap up to 1.38 eV it is a semiconductor.
Is LiSi thermodynamically stable?
LiSi has a lowest energy above hull of 0.012 eV/atom (near hull (likely stable)).
What is the crystal structure of LiSi?
The lowest-energy reported polymorph of LiSi is tetragonal symmetry, space group I41/a (No. 88).
What is the density of LiSi?
The computed density of the ground-state structure of LiSi is 1.88 g/cm³.
How many polymorphs of LiSi are known?
78 structures of LiSi are reported across 4 databases, spanning 18 distinct space groups.
What elements does LiSi contain?
LiSi contains Li and Si (2 elements).
Where does the data for LiSi come from?
LiSi data is cross-referenced from materials_project, mpaloe.
Explore
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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