TiN
TiN has a DFT band gap of Metallic / not reported across 451 reported structures in 53 space groups; its reference structure is cubic (Fm-3m (No. 225)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TiN, 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.
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.
Stable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
451
3 databases, 53 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TiN. 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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for TiN, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -1.905 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -12.976 | 5.39 |
| — | — | 0.00 | 0.0000 | -1.814 | — |
| — | — | 0.00 | 0.0009 | -1.813 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0745 | -12.901 | 4.70 |
| — | — | 0.00 | 0.1033 | -1.711 | — |
| — | — | 0.00 | 0.1036 | -1.711 | — |
| — | — | 0.00 | 0.2579 | -1.556 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.3019 | -12.674 | 4.22 |
| — | — | 0.00 | 0.3181 | -1.496 | — |
| — | — | 0.00 | 0.3197 | -1.495 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.3238 | -1.582 | — |
Intellectual Property
Patent Landscape
44 patents reference TiN or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9257278 | Method for forming TiN and storage medium | — | — |
| 6686061 | Steel plate having TiN+CuS precipitates for welded structures, method for manufacturing same and welded struct | — | — |
| 10927453 | TiN-based film and TiN-based film forming method | — | — |
| 7737005 | Method for forming Ti film and TiN film, contact structure, computer readable storing medium and computer prog | — | — |
| 5972179 | Silicon IC contacts using composite TiN barrier layer | — | — |
| 6780463 | Method of forming a MOCVD-TiN thin film | — | — |
| 11479674 | Composite particles comprising TiN powder and method for producing the composite particles | — | — |
| 9133548 | TiN film forming method and storage medium | — | — |
| 5155063 | Method of fabricating semiconductor device including an Al/TiN/Ti contact | — | — |
| 9499901 | High density TiN RF/DC PVD deposition with stress tuning | — | — |
Reference
Frequently Asked Questions
Common questions about TiN, answered from cross-validated data.
What is the band gap of TiN?
The reported DFT structures of TiN show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is TiN a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is TiN thermodynamically stable?
Yes — TiN sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of TiN?
The reference structure of TiN is cubic symmetry, space group Fm-3m (No. 225).
How many polymorphs of TiN are known?
451 structures of TiN are reported across 3 databases, spanning 53 distinct space groups.
What elements does TiN contain?
TiN contains N and Ti (2 elements).
Where does the data for TiN come from?
TiN data is cross-referenced from jarvis, materials_project, oqmd, mpaloe.
Explore
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze TiN in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →