TaN
Tantalum nitride · Tantalum mononitride
Tantalum nitride is a thermodynamically stable, semimetallic ceramic material known for its high-temperature durability and structural resilience.
About Tantalum nitride
Tantalum nitride is a robust ultra-high-temperature ceramic that sits firmly on the convex hull, indicating exceptional thermodynamic stability. Its unique electronic character, defined as a near-zero-gap semimetal, distinguishes it from typical insulating ceramics and makes it a subject of significant interest for advanced materials engineering.
Due to its structural integrity and resistance to extreme conditions, this compound is primarily utilized in high-performance coatings and specialized electronic components. Its ability to maintain stability under harsh environments ensures its utility in demanding industrial applications where material degradation must be strictly minimized.
Key Properties
Cross-validated computational properties for Tantalum nitride, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TaN. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for TaN, 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. |
|---|---|---|---|---|---|
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -1.321 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -30.219 | 14.18 |
| — | — | 0.00 | 0.0000 | -1.282 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0108 | -1.310 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0206 | -30.198 | 14.96 |
| — | — | 0.00 | 0.0274 | -1.254 | — |
| — | — | 0.00 | 0.0275 | -1.254 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2359 | -1.085 | — |
| — | — | 0.00 | 0.2424 | -1.039 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2425 | -29.977 | 14.80 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3289 | -29.890 | 14.97 |
| — | — | 0.00 | 0.3312 | -0.951 | — |
Applications
Where Tantalum nitride is used.
Patent Landscape
8 patents reference TaN or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6268288 | Plasma treated thermal CVD of TaN films from tantalum halide precursors | — | — |
| 6911124 | Method of depositing a TaN seed layer | — | — |
| 6410433 | Thermal CVD of TaN films from tantalum halide precursors | — | — |
| 6265311 | PECVD of TaN films from tantalum halide precursors | — | — |
| 6579793 | Method of achieving high adhesion of CVD copper thin films on TaN Substrates | — | — |
| 7750173 | Tantalum amido-complexes with chelate ligands useful for CVD and ALD of TaN and Ta205 thin films | — | — |
| 7858816 | Tantalum amido-complexes with chelate ligands useful for CVD and ALD of TaN and Ta205 thin films | — | — |
| 9343408 | Method to etch Cu/Ta/TaN selectively using dilute aqueous HF/H2SO4 solution | — | — |
Frequently Asked Questions
Common questions about Tantalum nitride, answered from cross-validated data.
What is TaN?
Tantalum nitride is a thermodynamically stable, semimetallic ceramic material known for its high-temperature durability and structural resilience.
What is TaN used for?
What is the band gap of TaN?
Is TaN a metal, semiconductor, or insulator?
Is TaN thermodynamically stable?
What is the crystal structure of TaN?
What is the density of TaN?
How many polymorphs of TaN are known?
What elements does TaN contain?
Where does the data for TaN come from?
How It Compares
Within the ultra-high-temperature ceramics class.
Within the family of ultra-high-temperature ceramics, TaN stands out for its semimetallic nature compared to the more traditional, often insulating or semiconducting carbides and nitrides like ZrC or HfN2. While many members of this class are sought after for their hardness and refractory nature, TaN provides a distinct electronic profile that complements the mechanical properties found in siblings like HfC.
Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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