Si3N2
Si3N2 is a semiconducting silicon-nitrogen compound studied as a potential candidate for advanced anode materials in electrochemical systems.
About Si3N2
Si3N2 is a semiconducting compound composed of silicon and nitrogen, categorized within the broader family of silicon-based anode materials. Its electronic character suggests potential for specific electrochemical applications, though it remains a subject of fundamental research due to its complex structural diversity.
As a material that sits above the thermodynamic hull, Si3N2 is considered metastable, which presents unique challenges and opportunities for synthesis and stabilization. Its investigation contributes to the ongoing effort to understand silicon-nitrogen frameworks for next-generation energy storage technologies.
Key Properties
Cross-validated computational properties for Si3N2, 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 Si3N2. 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 Si3N2, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.12 | 0.2510 | -9.589 | 2.48 |
| Pm-3m (No. 221) | cubic | 0.27 | 0.2825 | -0.554 | — |
| — | — | 0.00 | 1.2762 | 0.426 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.09 |
| P-1 (No. 2) | triclinic | — | — | — | 2.99 |
| P-1 (No. 2) | triclinic | — | — | — | 2.41 |
| P-1 (No. 2) | triclinic | — | — | — | 2.98 |
| C2 (No. 5) | monoclinic | — | — | — | 2.85 |
| Cm (No. 8) | monoclinic | — | — | — | 2.42 |
| P-1 (No. 2) | triclinic | — | — | — | 3.21 |
| P-1 (No. 2) | triclinic | — | — | — | 3.00 |
| C2 (No. 5) | monoclinic | — | — | — | 2.79 |
Applications
Where Si3N2 is used.
Frequently Asked Questions
Common questions about Si3N2, answered from cross-validated data.
What is Si3N2?
Si3N2 is a semiconducting silicon-nitrogen compound studied as a potential candidate for advanced anode materials in electrochemical systems.
What is Si3N2 used for?
What is the band gap of Si3N2?
Is Si3N2 a metal, semiconductor, or insulator?
Is Si3N2 thermodynamically stable?
What is the crystal structure of Si3N2?
What is the density of Si3N2?
How many polymorphs of Si3N2 are known?
What elements does Si3N2 contain?
Where does the data for Si3N2 come from?
How It Compares
Within the silicon anode materials class.
Unlike the highly stable and widely utilized elemental Si or the robust silicides like MoSi2 and FeSi, Si3N2 exhibits a more precarious thermodynamic profile. While materials like BaSi2 and Mg2Si are frequently explored for their specific semiconducting properties in photovoltaic and battery contexts, Si3N2 remains a more experimental member of the silicon-anode class, distinguished by its nitrogen-rich composition compared to the metallic-like 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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