Li5Sn2
This compound is a lithium-tin intermetallic material primarily studied for its electrochemical properties. It is investigated as a potential anode material for advanced battery technologies due to its ability to incorporate lithium ions.
LiSn
Overview
Key Properties
Cross-validated computational properties for Li5Sn2, 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.
Metallic / not reported
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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
5 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li5Sn2. 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: high
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.
3
aflow, 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 Li5Sn2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -2.909 | 3.60 |
| No. 0 | unknown | — | — | — | 0.70 |
| No. 0 | unknown | — | — | — | 0.71 |
| No. 0 | unknown | — | — | — | 0.70 |
| No. 0 | unknown | — | — | — | 0.70 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.56 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.59 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.60 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where Li5Sn2 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li5Sn2, answered from cross-validated data.
What is Li5Sn2?
This compound is a lithium-tin intermetallic material primarily studied for its electrochemical properties. It is investigated as a potential anode material for advanced battery technologies due to its ability to incorporate lithium ions.
More questions
What is Li5Sn2 used for?
Li5Sn2 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li5Sn2?
Li5Sn2 is computed to be metallic (no band gap) in the reported DFT structures.
Is Li5Sn2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Li5Sn2 thermodynamically stable?
Yes — Li5Sn2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li5Sn2?
The lowest-energy reported polymorph of Li5Sn2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Li5Sn2?
The computed density of the ground-state structure of Li5Sn2 is 3.60 g/cm³.
How many polymorphs of Li5Sn2 are known?
11 structures of Li5Sn2 are reported across 5 databases, spanning 2 distinct space groups.
What elements does Li5Sn2 contain?
Li5Sn2 contains Li and Sn (2 elements).
Where does the data for Li5Sn2 come from?
Li5Sn2 data is cross-referenced from materials_project, cod, mpaloe, aflow, jarvis.
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.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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