TiNCl
TiNCl is a thermodynamically stable, semiconducting inorganic compound composed of titanium, nitrogen, and chlorine.
About TiNCl
TiNCl is a distinct inorganic compound that exhibits semiconducting electronic behavior. As a thermodynamically stable material residing on the convex hull, it represents a robust structural configuration that is of significant interest for fundamental materials research.
Its unique composition of titanium, nitrogen, and chlorine positions it as a subject of interest for those studying layered inorganic structures. With multiple reported crystal structures, it serves as a valuable case study for understanding phase stability and electronic modulation in non-metallic inorganic systems.
Key Properties
Cross-validated computational properties for TiNCl, 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 TiNCl. 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 TiNCl, 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. |
|---|---|---|---|---|---|
| — | — | 0.62 | 0.0000 | -1.689 | — |
| Pmmn (No. 59) | orthorhombic | 0.61 | 0.0000 | -1.664 | — |
| Pmmn (No. 59) | orthorhombic | 0.61 | 0.0000 | -1.664 | — |
| — | — | 0.94 | 0.0489 | -1.640 | — |
| Pmmn (No. 59) | orthorhombic | 0.56 | 0.0764 | -7.766 | 3.10 |
| P-3m1 (No. 164) | trigonal | 2.41 | 0.1797 | -1.484 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.23 |
| Pm (No. 6) | monoclinic | — | — | — | 3.41 |
| Pmma (No. 51) | orthorhombic | — | — | — | 3.38 |
| Pm (No. 6) | monoclinic | — | — | — | 5.26 |
| Pm (No. 6) | monoclinic | — | — | — | 3.00 |
| Pmma (No. 51) | orthorhombic | — | — | — | 3.71 |
Applications
Where TiNCl is used.
Frequently Asked Questions
Common questions about TiNCl, answered from cross-validated data.
What is TiNCl?
TiNCl is a thermodynamically stable, semiconducting inorganic compound composed of titanium, nitrogen, and chlorine.
What is TiNCl used for?
What is the band gap of TiNCl?
Is TiNCl a metal, semiconductor, or insulator?
Is TiNCl thermodynamically stable?
What is the crystal structure of TiNCl?
How many polymorphs of TiNCl are known?
What elements does TiNCl contain?
Where does the data for TiNCl come from?
How It Compares
As a standalone material in this context, TiNCl serves as a primary example of a stable, semiconducting halide-nitride system. Its position on the convex hull highlights its structural integrity, making it a benchmark for future investigations into similar ternary inorganic compounds.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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