Al3N3
Al3N3 has a DFT band gap of 3.27–4.42 eV across 10 reported structures in 6 space groups; its lowest-energy polymorph is hexagonal (P63mc (No. 186)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al3N3, 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.
3.27–4.42 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al3N3, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 4.05 | 0.0000 | -9.610 | 3.20 |
| F-43m (No. 216) | cubic | 3.31 | 0.0207 | -9.589 | 3.27 |
| P63/mmc (No. 194) | hexagonal | 3.27 | 0.1153 | -9.495 | 3.42 |
| Fm-3m (No. 225) | cubic | 4.42 | 0.1720 | -9.438 | 4.04 |
| No. 0 | unknown | — | — | — | 1.63 |
| P6/mmm (No. 191) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.63 |
| P6/mmm (No. 191) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| — | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Al3N3, answered from cross-validated data.
What is the band gap of Al3N3?
Al3N3 has a DFT-computed band gap of 3.27–4.42 eV across 10 reported structures.
More questions
Is Al3N3 a metal, semiconductor, or insulator?
With a wide band gap up to 4.42 eV it is an insulator / wide-band-gap material.
Is Al3N3 thermodynamically stable?
Yes — Al3N3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al3N3?
The lowest-energy reported polymorph of Al3N3 is hexagonal symmetry, space group P63mc (No. 186).
What is the density of Al3N3?
The computed density of the ground-state structure of Al3N3 is 3.20 g/cm³.
How many polymorphs of Al3N3 are known?
10 structures of Al3N3 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Al3N3 contain?
Al3N3 contains Al and N (2 elements).
Where does the data for Al3N3 come from?
Al3N3 data is cross-referenced from materials_project, cod, nomad.
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Related Compounds
Other III-V Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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