Ti3N4
Titanium nitride is a ceramic material known for its extreme hardness and chemical stability. It is frequently utilized as a protective coating to improve the durability and performance of various mechanical components.
Overview
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.
0.10–1.76 eV
Range across DFT structures
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.
0.105 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
64
3 databases, 13 space groups
Crystallography
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 | 0.10 | 0.1046 | -12.322 | 4.68 |
| P31c (No. 159) | trigonal | 1.76 | 0.1224 | -12.304 | 3.32 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1504 | -12.276 | 4.55 |
| P4mm (No. 99) | Tetragonal | — | — | — | 3.77 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.71 |
| P4mm (No. 99) | Tetragonal | — | — | — | 4.13 |
| P1 (No. 1) | Triclinic | — | — | — | 3.69 |
| P1 (No. 1) | Triclinic | — | — | — | 5.30 |
| P1 (No. 1) | Triclinic | — | — | — | 4.37 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.19 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.59 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.03 |
Uses
Applications
Where Ti3N4 is used.
Hard coatings for cutting toolsDecorative coatings for jewelryDiffusion barriers in semiconductor manufacturingBiomedical implants
Reference
Frequently Asked Questions
Common questions about Ti3N4, answered from cross-validated data.
What is Ti3N4?
Titanium nitride is a ceramic material known for its extreme hardness and chemical stability. It is frequently utilized as a protective coating to improve the durability and performance of various mechanical components.
More questions
What is Ti3N4 used for?
Ti3N4 is used in hard coatings for cutting tools, decorative coatings for jewelry, diffusion barriers in semiconductor manufacturing, and biomedical implants.
What is the band gap of Ti3N4?
Ti3N4 has a DFT-computed band gap of 0.10–1.76 eV across 64 reported structures.
Is Ti3N4 a metal, semiconductor, or insulator?
With a band gap up to 1.76 eV it is a semiconductor.
Is Ti3N4 thermodynamically stable?
Ti3N4 has a lowest energy above hull of 0.105 eV/atom (above hull).
What is the crystal structure of Ti3N4?
The lowest-energy reported polymorph of Ti3N4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ti3N4?
The computed density of the ground-state structure of Ti3N4 is 4.68 g/cm³.
How many polymorphs of Ti3N4 are known?
64 structures of Ti3N4 are reported across 3 databases, spanning 13 distinct space groups.
What elements does Ti3N4 contain?
Ti3N4 contains N and Ti (2 elements).
Where does the data for Ti3N4 come from?
Ti3N4 data is cross-referenced from materials_project, mpaloe.
Explore
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.
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