Ti3N4
Ti3N4 is a semiconducting titanium nitride ceramic that is widely studied for its diverse structural possibilities in high-temperature material science.
About Ti3N4
Ti3N4 is a semiconducting nitride within the ultra-high-temperature ceramic class. Its electronic properties and structural diversity make it a subject of significant interest for materials scientists investigating potential high-performance applications. Although it is characterized as being above the thermodynamic hull, the material remains a focus of intense study due to its large number of reported structural configurations. This complexity highlights the ongoing challenge of synthesizing and stabilizing titanium-based nitrides for extreme environments.
Key Properties
Cross-validated computational properties for Ti3N4, 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 Ti3N4. 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 Ti3N4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.11 | 0.1046 | -12.322 | 4.68 |
| P31c (No. 159) | trigonal | 1.78 | 0.1224 | -12.304 | 3.32 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1504 | -12.276 | 4.55 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1614 | -1.474 | — |
| — | — | 1.56 | 0.2030 | -1.352 | — |
| — | — | 0.17 | 0.2337 | -1.321 | — |
| — | — | 0.00 | 0.2642 | -1.291 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.01 |
| P1 (No. 1) | triclinic | — | — | — | 5.30 |
| P1 (No. 1) | triclinic | — | — | — | 5.04 |
| P1 (No. 1) | triclinic | — | — | — | 4.91 |
| P1 (No. 1) | triclinic | — | — | — | 3.69 |
Applications
Where Ti3N4 is used.
Frequently Asked Questions
Common questions about Ti3N4, answered from cross-validated data.
What is Ti3N4?
Ti3N4 is a semiconducting titanium nitride ceramic that is widely studied for its diverse structural possibilities in high-temperature material science.
What is Ti3N4 used for?
What is the band gap of Ti3N4?
Is Ti3N4 a metal, semiconductor, or insulator?
Is Ti3N4 thermodynamically stable?
What is the crystal structure of Ti3N4?
What is the density of Ti3N4?
How many polymorphs of Ti3N4 are known?
What elements does Ti3N4 contain?
Where does the data for Ti3N4 come from?
How It Compares
Within the ultra-high-temperature ceramics class.
Within the family of ultra-high-temperature ceramics, Ti3N4 stands out for its structural variety compared to more established, highly stable carbides like HfC or ZrC. While siblings such as Hf3N4 share similar nitrogen-rich stoichiometry, Ti3N4 is distinguished by its unique semiconducting behavior and the notable breadth of its reported structural data, positioning it as a distinct, albeit challenging, member of the nitride subgroup.
Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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