MgSi
MgSi is a metastable metallic compound composed of magnesium and silicon that is studied as a potential component in advanced anode materials.
About MgSi
MgSi is a metastable inorganic compound that exhibits metallic electronic character. Its existence within the silicon-based material family highlights the diversity of phases possible when combining alkaline earth metals with silicon, offering a distinct structural profile compared to more common silicides. As a member of the silicon anode materials class, this compound is of interest for researchers investigating alternative electrode architectures. Its metallic nature and structural complexity make it a subject of ongoing study for potential energy storage applications where phase stability and electronic conductivity are critical factors.
Key Properties
Cross-validated computational properties for MgSi, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MgSi. 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 MgSi, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.00 | 0.0991 | -3.510 | 2.27 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1112 | -3.498 | 2.26 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1179 | -3.491 | 2.29 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1219 | -3.487 | 2.31 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1273 | -0.034 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1278 | -3.482 | 2.30 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1298 | -3.480 | 2.31 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1437 | -3.466 | 2.32 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1511 | -3.458 | 2.30 |
| P1 (No. 1) | triclinic | 0.00 | 0.1528 | -3.457 | 2.23 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1635 | -3.446 | 2.33 |
| P1 (No. 1) | triclinic | 0.00 | 0.1650 | -3.444 | 2.29 |
Applications
Where MgSi is used.
Frequently Asked Questions
Common questions about MgSi, answered from cross-validated data.
What is MgSi?
MgSi is a metastable metallic compound composed of magnesium and silicon that is studied as a potential component in advanced anode materials.
What is MgSi used for?
What is the band gap of MgSi?
Is MgSi a metal, semiconductor, or insulator?
Is MgSi thermodynamically stable?
What is the crystal structure of MgSi?
What is the density of MgSi?
How many polymorphs of MgSi are known?
What elements does MgSi contain?
Where does the data for MgSi come from?
How It Compares
Within the silicon anode materials class.
Unlike the highly stable Mg2Si, which is a well-characterized semiconductor, MgSi exists in a metastable state with metallic properties. While materials like Si are the industry standard for anodes, MgSi represents a more exotic, less common phase that contrasts with the robust structural stability found in silicides like MoSi2 or FeSi.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
Analyze MgSi in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →