Li2MgSi
Li2MgSi is a stable, semiconducting ternary compound composed of lithium, magnesium, and silicon.
About Li2MgSi
Li2MgSi is a ternary compound composed of lithium, magnesium, and silicon. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that has been extensively documented across multiple crystallographic databases.
This material exhibits semiconducting electronic character, making it a subject of interest for fundamental studies in solid-state chemistry. Its unique combination of light elements suggests potential for specialized applications where lightweight, stable semiconductors are required.
Key Properties
Cross-validated computational properties for Li2MgSi, aggregated across 6 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 Li2MgSi. 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 Li2MgSi, 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. |
|---|---|---|---|---|---|
| — | — | 0.37 | 0.0000 | -0.254 | — |
| P-43m (No. 215) | cubic | 0.27 | 0.0000 | -0.320 | — |
| P-43m (No. 215) | cubic | 0.20 | 0.0000 | -2.939 | 1.73 |
| P-43m (No. 215) | cubic | 0.27 | 0.0001 | -0.320 | — |
| P-43m (No. 215) | cubic | 0.27 | 0.0003 | -0.320 | — |
| — | — | 0.39 | 0.0088 | -0.245 | — |
| F-43m (No. 216) | cubic | 0.10 | 0.0105 | -2.928 | 1.72 |
| — | — | 0.00 | 0.0212 | -0.233 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0249 | -2.914 | 1.72 |
| F-43m (No. 216) | cubic | 0.20 | 0.0440 | -0.276 | — |
| — | — | 0.00 | 0.0685 | -0.186 | — |
| P-43m (No. 215) | cubic | — | — | — | 1.73 |
Applications
Where Li2MgSi is used.
Frequently Asked Questions
Common questions about Li2MgSi, answered from cross-validated data.
What is Li2MgSi?
Li2MgSi is a stable, semiconducting ternary compound composed of lithium, magnesium, and silicon.
What is Li2MgSi used for?
What is the band gap of Li2MgSi?
Is Li2MgSi a metal, semiconductor, or insulator?
Is Li2MgSi thermodynamically stable?
What is the crystal structure of Li2MgSi?
How many polymorphs of Li2MgSi are known?
What elements does Li2MgSi contain?
Where does the data for Li2MgSi come from?
How It Compares
As a distinct ternary phase, Li2MgSi serves as a foundational example of stable lithium-magnesium-silicon systems. It occupies a unique position in the materials landscape, providing a benchmark for stability and electronic behavior in complex multi-element inorganic frameworks.
Data sources & attribution
- 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)
- 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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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