Ta3N5
Tantalum nitride
Tantalum nitride is a stable, semiconducting ceramic material known for its high-temperature durability and potential use in energy-related technologies.
About Tantalum nitride
Tantalum nitride is a robust semiconducting compound within the ultra-high-temperature ceramics family. Its position on the thermodynamic convex hull highlights its significant structural stability, making it a reliable candidate for demanding environments where thermal resilience is paramount. The material has been extensively characterized across multiple databases, reflecting its importance in modern materials research. Its electronic properties, combined with its high-temperature durability, position it as a versatile material for advanced technological applications. By leveraging its unique band structure, researchers continue to investigate its potential in photocatalytic and optoelectronic systems.
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.
Reported Structures
Lowest-energy structures reported for Ta3N5, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.21 | 0.0000 | -25.214 | 9.90 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1656 | -25.049 | 12.98 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1895 | -25.025 | 12.58 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 7.80 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 11.84 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.75 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.89 |
| P3m1 (No. 156) | Trigonal | — | — | — | 13.96 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 10.05 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 10.26 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 12.58 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 13.55 |
Applications
Where Tantalum nitride is used.
Frequently Asked Questions
Common questions about Tantalum nitride, answered from cross-validated data.
What is Ta3N5?
Tantalum nitride is a stable, semiconducting ceramic material known for its high-temperature durability and potential use in energy-related technologies.
What is Ta3N5 used for?
What is the band gap of Ta3N5?
Is Ta3N5 a metal, semiconductor, or insulator?
Is Ta3N5 thermodynamically stable?
What is the crystal structure of Ta3N5?
What is the density of Ta3N5?
How many polymorphs of Ta3N5 are known?
What elements does Ta3N5 contain?
Where does the data for Ta3N5 come from?
How It Compares
Within the ultra-high-temperature ceramics class.
Within the class of ultra-high-temperature ceramics, Ta3N5 distinguishes itself from metallic-like carbides such as ZrC and HfC due to its semiconducting nature. While TaN is a well-known binary nitride often studied for its hardness and conductive properties, Ta3N5 offers a different stoichiometric balance that provides unique electronic advantages for light-harvesting applications, setting it apart from the more traditional structural ceramics like Hf3N4.
Related Compounds
Other Ultra-High-Temperature Ceramics 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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