Si2N3
Si2N3 has a DFT band gap of Metallic / not reported across 34 reported structures in 9 space groups; its lowest-energy polymorph is orthorhombic (Cmc21 (No. 36)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Si2N3, aggregated across 2 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.
Metallic / not reported
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.
0.356 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
34
2 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Si2N3, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.3559 | -9.864 | 2.58 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.29 |
| P1 (No. 1) | Triclinic | — | — | — | 4.21 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.42 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.21 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.08 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.09 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.54 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.10 |
| P1 (No. 1) | Triclinic | — | — | — | 2.83 |
Reference
Frequently Asked Questions
Common questions about Si2N3, answered from cross-validated data.
What is the band gap of Si2N3?
Si2N3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Si2N3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Si2N3 thermodynamically stable?
Si2N3 has a lowest energy above hull of 0.356 eV/atom (above hull).
What is the crystal structure of Si2N3?
The lowest-energy reported polymorph of Si2N3 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of Si2N3?
The computed density of the ground-state structure of Si2N3 is 2.58 g/cm³.
How many polymorphs of Si2N3 are known?
34 structures of Si2N3 are reported across 2 databases, spanning 9 distinct space groups.
What elements does Si2N3 contain?
Si2N3 contains N and Si (2 elements).
Where does the data for Si2N3 come from?
Si2N3 data is cross-referenced from materials_project, 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).
- mpaloe — Data from mpaloe.
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