Al3N4
Al3N4 has a DFT band gap of Metallic / not reported across 66 reported structures in 15 space groups; its lowest-energy polymorph is Tetragonal (P4/mmm (No. 123)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al3N4, aggregated across 1 database.
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.
—
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.
Not assessed
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
66
1 database, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al3N4, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | Tetragonal | — | — | — | 2.80 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.49 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.34 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.91 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.22 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.48 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.86 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.64 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.39 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.88 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.53 |
Reference
Frequently Asked Questions
Common questions about Al3N4, answered from cross-validated data.
What is the band gap of Al3N4?
Al3N4 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Al3N4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of Al3N4?
The lowest-energy reported polymorph of Al3N4 is Tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of Al3N4?
The computed density of the ground-state structure of Al3N4 is 2.80 g/cm³.
How many polymorphs of Al3N4 are known?
66 structures of Al3N4 are reported across 1 database, spanning 15 distinct space groups.
What elements does Al3N4 contain?
Al3N4 contains Al and N (2 elements).
Where does the data for Al3N4 come from?
Al3N4 data is cross-referenced from mpaloe.
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Related Compounds
Other III-V Semiconductors in the database.
Data sources & attribution
- mpaloe — Data from mpaloe.
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