TeF6
Tellurium hexafluoride · Tellurium(VI) fluoride
Tellurium hexafluoride is a thermodynamically stable, insulating chemical compound formed by the combination of tellurium and fluorine.
About Tellurium hexafluoride
Tellurium hexafluoride is a highly stable inorganic compound composed of tellurium and fluorine. As a wide-band-gap insulator, it exhibits distinct electronic characteristics that set it apart from more conductive metallic tellurides.
Its thermodynamic stability on the convex hull makes it a significant subject of study in fluorine chemistry. With extensive structural data available across multiple databases, it serves as a key reference point for understanding the behavior of heavy chalcogen fluorides.
Key Properties
Cross-validated computational properties for Tellurium hexafluoride, 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 TeF6. 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 TeF6, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.40 | 0.0000 | -4.476 | 3.97 |
| — | — | 4.27 | 0.0000 | -2.260 | — |
| R-3 (No. 148) | trigonal | 4.24 | 0.0000 | -2.016 | — |
| R-3 (No. 148) | trigonal | 4.24 | 0.0000 | -2.016 | — |
| R-3 (No. 148) | trigonal | 4.44 | 0.0005 | -4.475 | 4.00 |
| Pnma (No. 62) | orthorhombic | 4.21 | 0.0007 | -2.015 | — |
| — | — | 4.66 | 0.0449 | -2.215 | — |
| — | — | 0.00 | 0.9212 | -0.296 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.41 |
| R-3 (No. 148) | trigonal | — | — | — | 4.24 |
| Cm (No. 8) | monoclinic | — | — | — | 4.56 |
| P31m (No. 157) | trigonal | — | — | — | 6.79 |
Applications
Where Tellurium hexafluoride is used.
Frequently Asked Questions
Common questions about Tellurium hexafluoride, answered from cross-validated data.
What is TeF6?
Tellurium hexafluoride is a thermodynamically stable, insulating chemical compound formed by the combination of tellurium and fluorine.
What is TeF6 used for?
What is the band gap of TeF6?
Is TeF6 a metal, semiconductor, or insulator?
Is TeF6 thermodynamically stable?
What is the crystal structure of TeF6?
What is the density of TeF6?
How many polymorphs of TeF6 are known?
What elements does TeF6 contain?
Where does the data for TeF6 come from?
How It Compares
As a standalone member of its chemical class in this context, tellurium hexafluoride represents the pinnacle of stability for tellurium-fluorine bonding, serving as a primary benchmark for researchers investigating the structural diversity of high-valence chalcogen halides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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