NaTiF4
NaTiF4 is a stable, semiconducting fluoride compound containing sodium and titanium.
About NaTiF4
NaTiF4 is a semiconducting inorganic compound composed of sodium, titanium, and fluorine. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
This material is characterized by its distinct electronic behavior, which distinguishes it from typical insulating fluoride salts. Its structural diversity is highlighted by multiple reported configurations across various databases, making it a subject of interest for fundamental materials science studies.
Key Properties
Cross-validated computational properties for NaTiF4, 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 NaTiF4. 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 NaTiF4, 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. |
|---|---|---|---|---|---|
| — | — | 0.26 | 0.0000 | -3.415 | — |
| Pbcn (No. 60) | orthorhombic | 0.20 | 0.0000 | -6.264 | 3.12 |
| P21/c (No. 14) | monoclinic | 0.06 | 0.0000 | -3.325 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0123 | -6.252 | 3.07 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2209 | -3.104 | — |
| Pbcn (No. 60) | orthorhombic | — | — | — | 3.08 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 3.06 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 3.03 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 2.95 |
Frequently Asked Questions
Common questions about NaTiF4, answered from cross-validated data.
What is NaTiF4?
NaTiF4 is a stable, semiconducting fluoride compound containing sodium and titanium.
What is the band gap of NaTiF4?
Is NaTiF4 a metal, semiconductor, or insulator?
Is NaTiF4 thermodynamically stable?
What is the crystal structure of NaTiF4?
What is the density of NaTiF4?
How many polymorphs of NaTiF4 are known?
What elements does NaTiF4 contain?
Where does the data for NaTiF4 come from?
How It Compares
As a thermodynamically stable semiconducting fluoride, NaTiF4 serves as a foundational reference point for studying titanium-based halide systems. It occupies a unique position in the landscape of ternary fluorides, offering a stable structural framework that contrasts with less resilient or more insulating members of the broader halide family.
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)
- 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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