TiNF
TiNF is a semiconducting titanium nitrogen fluoride compound that is theoretically stable enough to be a target for experimental synthesis.
About TiNF
TiNF is a complex inorganic compound composed of titanium, nitrogen, and fluorine. As a semiconducting material, it represents an intriguing intersection of transition metal chemistry and halide-nitride bonding, offering a unique electronic landscape for potential functional applications.
Because it is situated near the thermodynamic hull, TiNF is considered a prime candidate for experimental synthesis. Its structural diversity, supported by multiple reported configurations across materials databases, suggests a rich landscape of potential phases that could be harnessed in future materials design.
Key Properties
Cross-validated computational properties for TiNF, 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 TiNF. 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 TiNF, 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. |
|---|---|---|---|---|---|
| — | — | 0.66 | 0.0698 | -2.346 | — |
| Pmmn (No. 59) | orthorhombic | 0.66 | 0.1429 | -8.390 | 2.81 |
| I41md (No. 109) | tetragonal | 1.65 | 0.1456 | -2.243 | — |
| I41md (No. 109) | tetragonal | 1.60 | 0.2682 | -8.265 | 3.52 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.6335 | -0.755 | — |
| Cc (No. 9) | monoclinic | 0.88 | 2.4686 | -6.065 | 0.02 |
| Cm (No. 8) | monoclinic | — | — | — | 3.84 |
| I41md (No. 109) | tetragonal | — | — | — | 3.52 |
| I41md (No. 109) | tetragonal | — | — | — | 3.67 |
| P2/c (No. 13) | monoclinic | — | — | — | 3.06 |
| Cm (No. 8) | monoclinic | — | — | — | 5.09 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.81 |
Applications
Where TiNF is used.
Frequently Asked Questions
Common questions about TiNF, answered from cross-validated data.
What is TiNF?
TiNF is a semiconducting titanium nitrogen fluoride compound that is theoretically stable enough to be a target for experimental synthesis.
What is TiNF used for?
What is the band gap of TiNF?
Is TiNF a metal, semiconductor, or insulator?
Is TiNF thermodynamically stable?
What is the crystal structure of TiNF?
What is the density of TiNF?
How many polymorphs of TiNF are known?
What elements does TiNF contain?
Where does the data for TiNF come from?
How It Compares
As a unique titanium-based semiconducting compound, TiNF occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a distinct point of study for understanding how nitrogen and fluorine coordination influences the electronic properties of titanium-based frameworks.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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