MgSi2
MgSi2 is a metallic, structurally complex magnesium silicide that is currently studied for its role in the broader landscape of silicon-based anode materials.
About MgSi2
MgSi2 is a metallic compound categorized within the family of silicon anode materials. Its electronic character is defined by a lack of a band gap, suggesting conductive properties that distinguish it from many traditional semiconductor-based silicides.
Despite its status as a thermodynamically unstable phase that sits above the hull, the compound is of significant interest to researchers due to its high structural diversity. With over a hundred reported structures across multiple databases, it represents a complex case study in the phase space of magnesium-silicon systems.
Key Properties
Cross-validated computational properties for MgSi2, 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.
Reported Structures
Lowest-energy structures reported for MgSi2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.1420 | -4.073 | 2.30 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1647 | -4.050 | 2.31 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1677 | -4.047 | 2.32 |
| Pm (No. 6) | monoclinic | 0.00 | 0.1844 | -4.030 | 2.28 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1851 | -4.030 | 2.31 |
| P1 (No. 1) | triclinic | 0.00 | 0.1869 | -4.028 | 2.38 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1903 | -4.024 | 2.31 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1997 | -4.015 | 2.38 |
| P21 (No. 4) | monoclinic | 0.00 | 0.1998 | -4.015 | 2.26 |
| Cm (No. 8) | monoclinic | 0.00 | 0.2038 | -4.011 | 2.39 |
| P1 (No. 1) | triclinic | 0.00 | 0.2137 | -4.001 | 2.24 |
| P1 (No. 1) | triclinic | 0.00 | 0.2145 | -4.000 | 2.30 |
Applications
Where MgSi2 is used.
Frequently Asked Questions
Common questions about MgSi2, answered from cross-validated data.
What is MgSi2?
MgSi2 is a metallic, structurally complex magnesium silicide that is currently studied for its role in the broader landscape of silicon-based anode materials.
What is MgSi2 used for?
What is the band gap of MgSi2?
Is MgSi2 a metal, semiconductor, or insulator?
Is MgSi2 thermodynamically stable?
What is the crystal structure of MgSi2?
What is the density of MgSi2?
How many polymorphs of MgSi2 are known?
What elements does MgSi2 contain?
Where does the data for MgSi2 come from?
How It Compares
Within the silicon anode materials class.
Unlike the highly stable and widely utilized Mg2Si, which is a cornerstone of silicon-based material science, MgSi2 exists as a more volatile and less energetically favorable phase. While materials like Si and MoSi2 are well-characterized for their specific mechanical or electronic roles, MgSi2 remains a subject of intense structural investigation rather than established industrial application.
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).
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