Mg2Si
Magnesium silicide · Magnesium silicide
Magnesium silicide is a stable, semiconducting inorganic compound used primarily in the development of advanced battery anode technologies.
About Magnesium silicide
Magnesium silicide is a thermodynamically stable compound that functions as a semiconductor. Its structural integrity and electronic properties make it a subject of significant interest within the field of advanced energy storage materials.
As a key member of the silicon anode material class, this compound is studied for its ability to facilitate lithium or magnesium ion transport. Its presence on the convex hull underscores its robustness, positioning it as a reliable candidate for high-performance electrochemical applications.
Key Properties
Cross-validated computational properties for Magnesium silicide, 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 Mg2Si. 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 Mg2Si, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.38 | 0.0000 | -0.214 | — |
| — | — | 0.28 | 0.0000 | -0.162 | — |
| Fm-3m (No. 225) | cubic | 0.22 | 0.0000 | -3.004 | 2.00 |
| — | — | 0.29 | 0.0001 | -0.162 | — |
| — | — | 0.00 | 0.0568 | -0.105 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0595 | -0.154 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0789 | -0.135 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0876 | -2.916 | 2.18 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0881 | -2.916 | 2.11 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1272 | -2.877 | 2.13 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1308 | -2.873 | 2.05 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1368 | -2.867 | 2.13 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mg2Si.
Applications
Where Magnesium silicide is used.
Patent Landscape
1 patent reference Mg2Si or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9115420 | Thermoelectric material formed of Mg2Si-based compound and production method therefor | — | — |
Frequently Asked Questions
Common questions about Magnesium silicide, answered from cross-validated data.
What is Mg2Si?
Magnesium silicide is a stable, semiconducting inorganic compound used primarily in the development of advanced battery anode technologies.
What is Mg2Si used for?
What is the band gap of Mg2Si?
Is Mg2Si a metal, semiconductor, or insulator?
Is Mg2Si thermodynamically stable?
What is the crystal structure of Mg2Si?
How many polymorphs of Mg2Si are known?
How is Mg2Si synthesized?
What elements does Mg2Si contain?
Where does the data for Mg2Si come from?
How It Compares
Within the silicon anode materials class.
Compared to other silicon-based compounds like FeSi or the elemental semiconductor Si, Mg2Si offers a distinct electronic profile that balances stability with electrochemical reactivity. While materials like MoSi2 are often utilized for their high-temperature structural properties, Mg2Si is primarily distinguished by its role in battery research and its specific semiconducting behavior.
Related Compounds
Other Silicon Anode Materials in the database.
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)
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