TiNF
Titanium nitride fluoride is a specialized inorganic compound that incorporates both nitrogen and fluorine into a titanium-based lattice. It is primarily studied for its potential properties in advanced materials science and thin-film research.
FNTi
Overview
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.
0.66–1.31 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.
0.023 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 7 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.66 | 0.0226 | -8.511 | 2.81 |
| I41md (No. 109) | tetragonal | 1.31 | 0.1479 | -8.385 | 3.52 |
| Cc (No. 9) | monoclinic | 0.88 | 2.3483 | -6.185 | 0.02 |
| I41md (No. 109) | Tetragonal | — | — | — | 3.59 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 4.19 |
| P2/c (No. 13) | Monoclinic | — | — | — | 3.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.84 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.67 |
| P-6m2 (No. 187) | — | — | — | — | — |
| I41md (No. 109) | — | — | — | — | — |
| P2/c (No. 13) | Monoclinic | — | — | — | 3.30 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.81 |
Uses
Applications
Where TiNF is used.
Materials science researchThin-film deposition studiesSemiconductor development
Reference
Frequently Asked Questions
Common questions about TiNF, answered from cross-validated data.
What is TiNF?
Titanium nitride fluoride is a specialized inorganic compound that incorporates both nitrogen and fluorine into a titanium-based lattice. It is primarily studied for its potential properties in advanced materials science and thin-film research.
More questions
What is TiNF used for?
TiNF is used in materials science research, thin-film deposition studies, and semiconductor development.
What is the band gap of TiNF?
TiNF has a DFT-computed band gap of 0.66–1.31 eV across 17 reported structures.
Is TiNF a metal, semiconductor, or insulator?
With a band gap up to 1.31 eV it is a semiconductor.
Is TiNF thermodynamically stable?
TiNF has a lowest energy above hull of 0.023 eV/atom (near hull (likely stable)).
What is the crystal structure of TiNF?
The lowest-energy reported polymorph of TiNF is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of TiNF?
The computed density of the ground-state structure of TiNF is 2.81 g/cm³.
How many polymorphs of TiNF are known?
17 structures of TiNF are reported across 3 databases, spanning 7 distinct space groups.
What elements does TiNF contain?
TiNF contains F, N, and Ti (3 elements).
Where does the data for TiNF come from?
TiNF data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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