MgSiN2
Magnesium silicon nitride is a thermodynamically stable, wide-gap semiconductor material used in advanced materials research.
About MgSiN2
Magnesium silicon nitride is a thermodynamically stable compound within the nitride semiconductor family. Its electronic character as a wide-gap insulator makes it a subject of significant interest for materials science research, particularly where robust dielectric properties are required.
The material is characterized by a high degree of structural diversity, as evidenced by numerous reported configurations across multiple databases. This versatility positions it as a compelling candidate for specialized electronic and optoelectronic applications that demand stable, wide-gap inorganic frameworks.
Key Properties
Cross-validated computational properties for MgSiN2, aggregated across 3 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 MgSiN2. 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 MgSiN2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 4.46 | 0.0000 | -1.333 | — |
| — | — | 4.29 | 0.0000 | -1.292 | — |
| Pna21 (No. 33) | orthorhombic | 3.97 | 0.0000 | -7.279 | 3.15 |
| I-42d (No. 122) | tetragonal | 3.70 | 0.0292 | -1.304 | — |
| I-42d (No. 122) | tetragonal | 3.47 | 0.0293 | -7.250 | 3.18 |
| — | — | 3.62 | 0.0309 | -1.261 | — |
| R-3m (No. 166) | trigonal | 4.18 | 0.2826 | -6.997 | 3.87 |
| R-3m (No. 166) | trigonal | 4.43 | 0.2899 | -1.043 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.7668 | -0.566 | — |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.14 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.14 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.07 |
Applications
Where MgSiN2 is used.
Frequently Asked Questions
Common questions about MgSiN2, answered from cross-validated data.
What is MgSiN2?
Magnesium silicon nitride is a thermodynamically stable, wide-gap semiconductor material used in advanced materials research.
What is MgSiN2 used for?
What is the band gap of MgSiN2?
Is MgSiN2 a metal, semiconductor, or insulator?
Is MgSiN2 thermodynamically stable?
What is the crystal structure of MgSiN2?
How many polymorphs of MgSiN2 are known?
What elements does MgSiN2 contain?
Where does the data for MgSiN2 come from?
How It Compares
Within the nitride semiconductors class.
Unlike the more commonly utilized group-III nitrides such as GaN and AlN, which are heavily researched for their role in high-frequency electronics and light-emitting diodes, MgSiN2 offers a distinct structural motif as a ternary nitride. While BN is well-known for its unique layered or cubic forms, MgSiN2 provides a different chemical landscape that expands the design space for insulating semiconductor materials.
Related Compounds
Other Nitride Semiconductors in the database.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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