Ti2AlN
Ti2AlN has a DFT band gap of Metallic / not reported across 4 reported structures in 1 space group; its lowest-energy polymorph is hexagonal (P63/mmc (No. 194)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ti2AlN, 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.
0.000 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.
4
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ti2AlN, 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/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -11.720 | 4.33 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Ti2AlN.
Sol-Gel
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about Ti2AlN, answered from cross-validated data.
What is the band gap of Ti2AlN?
Ti2AlN is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Ti2AlN a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ti2AlN thermodynamically stable?
Yes — Ti2AlN sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ti2AlN?
The lowest-energy reported polymorph of Ti2AlN is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Ti2AlN?
The computed density of the ground-state structure of Ti2AlN is 4.33 g/cm³.
How many polymorphs of Ti2AlN are known?
4 structures of Ti2AlN are reported across 2 databases, spanning 1 distinct space group.
How is Ti2AlN synthesized?
Literature-reported routes for Ti2AlN include sol-gel.
What elements does Ti2AlN contain?
Ti2AlN contains Al, N, and Ti (3 elements).
Where does the data for Ti2AlN come from?
Ti2AlN data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Nitride Semiconductors 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).
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