Li2MgSn
This material is a ternary intermetallic compound composed of lithium, magnesium, and tin. It is primarily studied for its potential role in advanced energy storage systems and as a precursor in solid-state chemistry research.
LiMgSn
Overview
Key Properties
Cross-validated computational properties for Li2MgSn, 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.
0.05 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.
0.000 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
4 databases, 3 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2MgSn. 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 Li2MgSn, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.05 | 0.0000 | -2.706 | 3.39 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0369 | -2.669 | 3.60 |
| Fm-3m (No. 225) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.84 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.56 |
| F-43m (No. 216) | Cubic | — | — | — | 3.33 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.52 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.58 |
| F-43m (No. 216) | Cubic | — | — | — | 3.37 |
| F-43m (No. 216) | Cubic | — | — | — | 3.38 |
Uses
Applications
Where Li2MgSn is used.
Battery researchSolid-state electrolyte developmentMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Li2MgSn, answered from cross-validated data.
What is Li2MgSn?
This material is a ternary intermetallic compound composed of lithium, magnesium, and tin. It is primarily studied for its potential role in advanced energy storage systems and as a precursor in solid-state chemistry research.
More questions
What is Li2MgSn used for?
Li2MgSn is used in battery research, solid-state electrolyte development, and materials science experimentation.
What is the band gap of Li2MgSn?
Li2MgSn has a DFT-computed band gap of 0.05 eV across 10 reported structures.
Is Li2MgSn a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Li2MgSn thermodynamically stable?
Yes — Li2MgSn sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2MgSn?
The lowest-energy reported polymorph of Li2MgSn is cubic symmetry, space group F-43m (No. 216).
What is the density of Li2MgSn?
The computed density of the ground-state structure of Li2MgSn is 3.39 g/cm³.
How many polymorphs of Li2MgSn are known?
10 structures of Li2MgSn are reported across 4 databases, spanning 3 distinct space groups.
What elements does Li2MgSn contain?
Li2MgSn contains Li, Mg, and Sn (3 elements).
Where does the data for Li2MgSn come from?
Li2MgSn data is cross-referenced from materials_project, jarvis, cod, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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