Si3N4
Si3N4 has a DFT band gap of 0.18–4.65 eV across 49 reported structures in 12 space groups; its lowest-energy polymorph is hexagonal (P63/m (No. 176)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Si3N4, 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.
0.18–4.65 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
49
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Si3N4, 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. |
|---|---|---|---|---|---|
| P63/m (No. 176) | hexagonal | 4.25 | 0.0000 | -10.298 | 3.20 |
| P31c (No. 159) | trigonal | 4.65 | 0.0035 | -10.294 | 3.19 |
| I-43d (No. 220) | cubic | 4.03 | 0.0995 | -10.198 | 3.41 |
| Fd-3m (No. 227) | cubic | 3.33 | 0.1471 | -10.150 | 3.95 |
| Pnma (No. 62) | orthorhombic | 3.91 | 0.2877 | -10.010 | 3.83 |
| P1 (No. 1) | triclinic | 1.49 | 0.3644 | -9.933 | 2.99 |
| P1 (No. 1) | triclinic | 1.99 | 0.3866 | -9.911 | 3.00 |
| P63/mmc (No. 194) | hexagonal | 1.82 | 0.4951 | -9.802 | 3.51 |
| P1 (No. 1) | triclinic | 0.68 | 0.5864 | -9.711 | 2.91 |
| P1 (No. 1) | triclinic | 0.18 | 0.6257 | -9.672 | 2.88 |
| P63/m (No. 176) | hexagonal | 2.53 | 0.6349 | -9.663 | 1.27 |
| P1 (No. 1) | triclinic | 0.91 | 0.6416 | -9.656 | 2.85 |
Reference
Frequently Asked Questions
Common questions about Si3N4, answered from cross-validated data.
What is the band gap of Si3N4?
Si3N4 has a DFT-computed band gap of 0.18–4.65 eV across 49 reported structures.
More questions
Is Si3N4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.65 eV it is an insulator / wide-band-gap material.
Is Si3N4 thermodynamically stable?
Yes — Si3N4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Si3N4?
The lowest-energy reported polymorph of Si3N4 is hexagonal symmetry, space group P63/m (No. 176).
What is the density of Si3N4?
The computed density of the ground-state structure of Si3N4 is 3.20 g/cm³.
How many polymorphs of Si3N4 are known?
49 structures of Si3N4 are reported across 3 databases, spanning 12 distinct space groups.
What elements does Si3N4 contain?
Si3N4 contains N and Si (2 elements).
Where does the data for Si3N4 come from?
Si3N4 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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