Mg4Si3
Mg4Si3 is a metallic magnesium-silicon compound studied for its potential role in advanced battery anode architectures.
About Mg4Si3
Mg4Si3 is a metallic compound within the silicon anode materials class, characterized by its complex structural landscape. Its electronic nature suggests a conductive profile, making it a subject of interest for researchers investigating charge transport in battery electrode systems.
Despite its status as a metastable phase located above the thermodynamic hull, it remains a notable entry in structural databases. Its existence highlights the diverse bonding environments possible between magnesium and silicon, which are critical for understanding phase evolution in high-capacity energy storage materials.
Key Properties
Cross-validated computational properties for Mg4Si3, 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 Mg4Si3. 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 Mg4Si3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.1140 | -3.236 | 2.22 |
| P1 (No. 1) | triclinic | 0.00 | 0.1158 | -3.234 | 2.22 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1271 | -3.223 | 2.10 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1313 | -3.219 | 2.22 |
| R-3 (No. 148) | trigonal | 0.00 | 0.1382 | -3.212 | 2.26 |
| P1 (No. 1) | triclinic | 0.00 | 0.1436 | -3.206 | 2.14 |
| P1 (No. 1) | triclinic | 0.00 | 0.1450 | -3.205 | 2.17 |
| P1 (No. 1) | triclinic | 0.00 | 0.1462 | -3.204 | 2.25 |
| P1 (No. 1) | triclinic | 0.00 | 0.1474 | -3.203 | 2.20 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1484 | -3.201 | 2.15 |
| P1 (No. 1) | triclinic | 0.00 | 0.1531 | -3.197 | 2.12 |
| P1 (No. 1) | triclinic | 0.00 | 0.1580 | -3.192 | 2.22 |
Applications
Where Mg4Si3 is used.
Frequently Asked Questions
Common questions about Mg4Si3, answered from cross-validated data.
What is Mg4Si3?
Mg4Si3 is a metallic magnesium-silicon compound studied for its potential role in advanced battery anode architectures.
What is Mg4Si3 used for?
What is the band gap of Mg4Si3?
Is Mg4Si3 a metal, semiconductor, or insulator?
Is Mg4Si3 thermodynamically stable?
What is the crystal structure of Mg4Si3?
What is the density of Mg4Si3?
How many polymorphs of Mg4Si3 are known?
What elements does Mg4Si3 contain?
Where does the data for Mg4Si3 come from?
How It Compares
Within the silicon anode materials class.
Within the family of silicon-based anode materials, Mg4Si3 occupies a unique position compared to more stable, well-characterized compounds like Mg2Si or pure Si. While Si is the industry standard for high-capacity anodes and Mg2Si is a well-documented binary phase, Mg4Si3 represents a more exotic, metastable stoichiometry that provides insight into the broader phase space of magnesium silicides.
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)
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