Li2MgZn
Li2MgZn is a semiconducting ternary intermetallic compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About Li2MgZn
Li2MgZn is a ternary intermetallic compound characterized by its semiconducting electronic nature. Its composition, involving light and transition metals, places it in a unique structural space where electronic properties are highly sensitive to atomic arrangement.
As a near-hull material, it occupies a favorable energetic position that suggests it is likely synthesizable under controlled conditions. The existence of multiple reported structures across various databases highlights its significance as a subject of ongoing computational and experimental materials research.
Key Properties
Cross-validated computational properties for Li2MgZn, 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.
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 Li2MgZn. 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 Li2MgZn, 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 | 0.00 | 0.0000 | -0.202 | — |
| — | — | 0.00 | 0.0085 | -0.135 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0113 | -1.801 | 2.54 |
| — | — | 0.00 | 0.0390 | -0.104 | — |
| Immm (No. 71) | orthorhombic | 0.67 | 1.1239 | -0.688 | 0.16 |
| F-43m (No. 216) | cubic | — | — | — | 2.49 |
| F-43m (No. 216) | cubic | — | — | — | 2.52 |
| F-43m (No. 216) | cubic | — | — | — | 2.44 |
Applications
Where Li2MgZn is used.
Frequently Asked Questions
Common questions about Li2MgZn, answered from cross-validated data.
What is Li2MgZn?
Li2MgZn is a semiconducting ternary intermetallic compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is Li2MgZn used for?
What is the band gap of Li2MgZn?
Is Li2MgZn a metal, semiconductor, or insulator?
Is Li2MgZn thermodynamically stable?
What is the crystal structure of Li2MgZn?
How many polymorphs of Li2MgZn are known?
What elements does Li2MgZn contain?
Where does the data for Li2MgZn come from?
How It Compares
As a ternary intermetallic, Li2MgZn represents a specialized case within the broader landscape of lithium-based alloys. Unlike more common binary systems, this compound demonstrates the complex structural diversity possible when incorporating magnesium and zinc into a lithium framework, serving as a distinct example of how multi-element alloying can tune electronic behavior.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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