TiZnN2
TiZnN2 is a thermodynamically stable semiconducting compound composed of titanium, zinc, and nitrogen.
About TiZnN2
TiZnN2 is a semiconducting ternary nitride that maintains a thermodynamically stable state on the convex hull. Its unique combination of titanium, zinc, and nitrogen positions it as a significant subject for research into novel electronic materials with predictable structural integrity.
Due to its stable nature and electronic character, this compound is primarily investigated for its potential in semiconductor applications. Researchers utilize its structural data to better understand how transition metal nitrides can be engineered for specific functional roles in next-generation technology.
Key Properties
Cross-validated computational properties for TiZnN2, 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 TiZnN2. 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 TiZnN2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.39 | 0.0000 | -0.994 | — |
| — | — | 2.35 | 0.0000 | -0.919 | — |
| Pna21 (No. 33) | orthorhombic | 2.34 | 0.0000 | -7.486 | 4.88 |
| P4mm (No. 99) | tetragonal | 0.00 | 0.1482 | -0.846 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.40 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 4.77 |
| Cm (No. 8) | monoclinic | — | — | — | 6.26 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.54 |
| R-3m (No. 166) | trigonal | — | — | — | 5.49 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 4.87 |
| Cm (No. 8) | monoclinic | — | — | — | 5.33 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 4.97 |
Applications
Where TiZnN2 is used.
Frequently Asked Questions
Common questions about TiZnN2, answered from cross-validated data.
What is TiZnN2?
TiZnN2 is a thermodynamically stable semiconducting compound composed of titanium, zinc, and nitrogen.
What is TiZnN2 used for?
What is the band gap of TiZnN2?
Is TiZnN2 a metal, semiconductor, or insulator?
Is TiZnN2 thermodynamically stable?
What is the crystal structure of TiZnN2?
How many polymorphs of TiZnN2 are known?
What elements does TiZnN2 contain?
Where does the data for TiZnN2 come from?
How It Compares
As a distinct ternary nitride, TiZnN2 represents a focused point of study within the broader landscape of semiconducting nitrides. While it shares the fundamental characteristics of metal-nitrogen bonding found in similar compounds, its specific stoichiometry allows for unique electronic tuning compared to simpler binary nitrides.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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