Mg3Si
Mg3Si is a metallic, thermodynamically unstable magnesium silicide compound studied primarily for its potential role in advanced battery anode research.
About Mg3Si
Mg3Si is a metallic compound within the broader category of silicon-based anode materials. Its electronic character distinguishes it from many semiconducting silicides, marking it as a subject of interest for researchers exploring high-capacity energy storage systems. Although it possesses a rich structural history with numerous reported configurations across various databases, it remains a challenging material to synthesize due to its position above the thermodynamic hull. This instability suggests that while it is a significant theoretical model, practical implementation requires careful stabilization strategies. Its role in the field is primarily focused on understanding the complex phase behavior of magnesium-silicon systems during charge-discharge cycling.
Key Properties
Cross-validated computational properties for Mg3Si, 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.
Reported Structures
Lowest-energy structures reported for Mg3Si, 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. |
|---|---|---|---|---|---|
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.2101 | -2.451 | 2.09 |
| P2/m (No. 10) | Monoclinic | — | — | — | 1.84 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.70 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.88 |
| — | — | — | — | — | 2.08 |
| P1 (No. 1) | Triclinic | — | — | — | 1.23 |
| P1 (No. 1) | Triclinic | — | — | — | 1.23 |
| P1 (No. 1) | Triclinic | — | — | — | 1.24 |
| P2/m (No. 10) | Monoclinic | — | — | — | 1.89 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 1.71 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 1.73 |
Applications
Where Mg3Si is used.
Frequently Asked Questions
Common questions about Mg3Si, answered from cross-validated data.
What is Mg3Si?
Mg3Si is a metallic, thermodynamically unstable magnesium silicide compound studied primarily for its potential role in advanced battery anode research.
What is Mg3Si used for?
What is the band gap of Mg3Si?
Is Mg3Si a metal, semiconductor, or insulator?
Is Mg3Si thermodynamically stable?
What is the crystal structure of Mg3Si?
What is the density of Mg3Si?
How many polymorphs of Mg3Si are known?
What elements does Mg3Si contain?
Where does the data for Mg3Si come from?
How It Compares
Within the silicon anode materials class.
Unlike the more stable and widely utilized Mg2Si, which is a well-characterized semiconductor, Mg3Si exhibits metallic behavior and lacks the same level of thermodynamic robustness. While stable silicides like MoSi2 or FeSi are frequently employed for their structural integrity and oxidation resistance, Mg3Si represents a more volatile phase that highlights the diverse and often difficult-to-attain compositions possible within the silicon-anode material space.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze Mg3Si in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →