Li2MgSn
Li2MgSn is a thermodynamically stable semimetallic ternary compound composed of lithium, magnesium, and tin.
About Li2MgSn
Li2MgSn is a ternary intermetallic compound that occupies a position of thermodynamic stability on the convex hull. Its electronic character is defined by a near-zero-gap semimetallic state, making it a subject of interest for researchers investigating the fundamental behavior of complex ternary alloys.
Due to its structural consistency across multiple databases, this material serves as a reliable reference point for computational studies. Its specific arrangement of lithium, magnesium, and tin atoms provides a stable platform for exploring electronic properties in the absence of a significant band gap.
Key Properties
Cross-validated computational properties for Li2MgSn, 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 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.
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 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 | 0.11 | 0.0000 | -2.706 | 3.39 |
| — | — | 0.00 | 0.0000 | -0.379 | — |
| — | — | 0.00 | 0.0134 | -0.365 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0173 | -0.362 | — |
| — | — | 0.00 | 0.0178 | -0.361 | — |
| — | — | 0.00 | 0.0199 | -0.359 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0369 | -2.669 | 3.60 |
| — | — | 0.00 | 0.0390 | -0.340 | — |
| — | — | 0.00 | 0.0744 | -0.304 | — |
| — | — | 0.00 | 0.1149 | -0.264 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 3.56 |
| F-43m (No. 216) | cubic | — | — | — | 3.37 |
Frequently Asked Questions
Common questions about Li2MgSn, answered from cross-validated data.
What is Li2MgSn?
Li2MgSn is a thermodynamically stable semimetallic ternary compound composed of lithium, magnesium, and tin.
What is the band gap of Li2MgSn?
Is Li2MgSn a metal, semiconductor, or insulator?
Is Li2MgSn thermodynamically stable?
What is the crystal structure of Li2MgSn?
How many polymorphs of Li2MgSn are known?
What elements does Li2MgSn contain?
Where does the data for Li2MgSn come from?
How It Compares
As a stable ternary phase, Li2MgSn represents a distinct structural configuration within the broader landscape of lithium-based intermetallic compounds, serving as a baseline for understanding how the integration of magnesium and tin influences the electronic behavior of the host lattice.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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