Ti2N2O
This compound is a titanium oxynitride material that combines metallic and ceramic characteristics. It is primarily studied for its potential use in advanced electronic components and as a functional coating material.
NOTi
Overview
Key Properties
Cross-validated computational properties for Ti2N2O, aggregated across 2 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.
0.44–1.14 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.
0.057 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ti2N2O, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.94 | 0.0567 | -9.616 | 4.34 |
| P1 (No. 1) | triclinic | 1.14 | 0.0574 | -9.616 | 4.34 |
| P1 (No. 1) | triclinic | 1.05 | 0.0589 | -9.614 | 4.34 |
| P1 (No. 1) | triclinic | 1.03 | 0.0600 | -9.613 | 4.33 |
| P1 (No. 1) | triclinic | 1.08 | 0.0602 | -9.613 | 4.33 |
| P1 (No. 1) | triclinic | 1.14 | 0.0606 | -9.613 | 4.33 |
| P1 (No. 1) | triclinic | 1.08 | 0.0611 | -9.612 | 4.34 |
| P1 (No. 1) | triclinic | 1.00 | 0.0611 | -9.612 | 4.33 |
| P1 (No. 1) | triclinic | 0.91 | 0.0615 | -9.612 | 4.34 |
| P1 (No. 1) | triclinic | 1.03 | 0.0617 | -9.611 | 4.34 |
| P1 (No. 1) | triclinic | 1.03 | 0.0630 | -9.610 | 4.34 |
| P1 (No. 1) | triclinic | 1.05 | 0.0635 | -9.610 | 4.34 |
Uses
Applications
Where Ti2N2O is used.
Thin film coatingsSemiconductor researchSurface modification
Reference
Frequently Asked Questions
Common questions about Ti2N2O, answered from cross-validated data.
What is Ti2N2O?
This compound is a titanium oxynitride material that combines metallic and ceramic characteristics. It is primarily studied for its potential use in advanced electronic components and as a functional coating material.
More questions
What is Ti2N2O used for?
Ti2N2O is used in thin film coatings, semiconductor research, and surface modification.
What is the band gap of Ti2N2O?
Ti2N2O has a DFT-computed band gap of 0.44–1.14 eV across 26 reported structures.
Is Ti2N2O a metal, semiconductor, or insulator?
With a band gap up to 1.14 eV it is a semiconductor.
Is Ti2N2O thermodynamically stable?
Ti2N2O has a lowest energy above hull of 0.057 eV/atom (metastable).
What is the crystal structure of Ti2N2O?
The lowest-energy reported polymorph of Ti2N2O is triclinic symmetry, space group P1 (No. 1).
What is the density of Ti2N2O?
The computed density of the ground-state structure of Ti2N2O is 4.34 g/cm³.
How many polymorphs of Ti2N2O are known?
26 structures of Ti2N2O are reported across 2 databases, spanning 3 distinct space groups.
What elements does Ti2N2O contain?
Ti2N2O contains N, O, and Ti (3 elements).
Where does the data for Ti2N2O come from?
Ti2N2O data is cross-referenced from materials_project, mpaloe.
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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