Mg4SiSn
Mg4SiSn is a potentially synthesizable ternary magnesium-based semimetal with a near-zero electronic band gap.
About Mg4SiSn
Mg4SiSn is a complex ternary intermetallic compound composed of magnesium, silicon, and tin. Its electronic structure is characterized as a near-zero-gap semimetal, placing it in a unique position between traditional semiconductors and metallic conductors.
This material is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis. With multiple reported crystal structures across various databases, it remains a subject of interest for researchers investigating new multinary phases.
Key Properties
Cross-validated computational properties for Mg4SiSn, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Mg4SiSn. 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 Mg4SiSn, 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 | 0.0000 | -0.236 | — |
| R-3m (No. 166) | trigonal | 0.02 | 0.0186 | -2.779 | 2.83 |
| — | — | 0.00 | 0.0201 | -0.172 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.3955 | -2.402 | 3.11 |
| R-3m (No. 166) | trigonal | — | — | — | 2.83 |
| R-3m (No. 166) | trigonal | — | — | — | 2.89 |
| R-3m (No. 166) | trigonal | — | — | — | 2.89 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mg4SiSn.
Applications
Where Mg4SiSn is used.
Frequently Asked Questions
Common questions about Mg4SiSn, answered from cross-validated data.
What is Mg4SiSn?
Mg4SiSn is a potentially synthesizable ternary magnesium-based semimetal with a near-zero electronic band gap.
What is Mg4SiSn used for?
What is the band gap of Mg4SiSn?
Is Mg4SiSn a metal, semiconductor, or insulator?
Is Mg4SiSn thermodynamically stable?
What is the crystal structure of Mg4SiSn?
How many polymorphs of Mg4SiSn are known?
How is Mg4SiSn synthesized?
What elements does Mg4SiSn contain?
Where does the data for Mg4SiSn come from?
How It Compares
As a ternary magnesium-based intermetallic, Mg4SiSn represents a specialized niche in materials science where the precise tuning of silicon and tin ratios allows for the manipulation of electronic properties near the semimetallic limit.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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