Li3Sn
Li3Sn is a thermodynamically stable metallic compound formed from lithium and tin that is frequently studied for its structural properties in alloy research.
About Li3Sn
Li3Sn is a metallic intermetallic compound composed of lithium and tin. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration in the lithium-tin binary system, characterized by its conductive electronic nature.
This material is of significant interest in the study of lithium-based alloys, particularly due to its structural diversity. With numerous reported configurations across multiple databases, it serves as a foundational subject for understanding phase stability and atomic arrangement in high-lithium content alloys.
Key Properties
Cross-validated computational properties for Li3Sn, 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 Li3Sn. 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 Li3Sn, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -2.819 | 3.31 |
| No. 0 | unknown | — | — | — | 0.72 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.12 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.90 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.28 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.31 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.80 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.26 |
| Fm-3m (No. 225) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.60 |
| No. 0 | unknown | — | — | — | 0.72 |
| — | — | — | — | — | 3.28 |
Applications
Where Li3Sn is used.
Frequently Asked Questions
Common questions about Li3Sn, answered from cross-validated data.
What is Li3Sn?
Li3Sn is a thermodynamically stable metallic compound formed from lithium and tin that is frequently studied for its structural properties in alloy research.
What is Li3Sn used for?
What is the band gap of Li3Sn?
Is Li3Sn a metal, semiconductor, or insulator?
Is Li3Sn thermodynamically stable?
What is the crystal structure of Li3Sn?
What is the density of Li3Sn?
How many polymorphs of Li3Sn are known?
What elements does Li3Sn contain?
Where does the data for Li3Sn come from?
How It Compares
As a stable intermetallic phase, Li3Sn occupies a distinct position within the lithium-tin binary system. It functions as a key component in the broader class of lithium-metal alloys, providing a stable structural reference point for researchers investigating the electrochemical behavior and phase transformations of lithium-rich materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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