TlSbF6
TlSbF6 is a thermodynamically stable, wide-band-gap insulating compound composed of thallium, antimony, and fluorine.
About TlSbF6
TlSbF6 is a complex inorganic compound characterized by its wide-band-gap insulating nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of thallium, antimony, and fluorine atoms. Its electronic properties suggest potential utility in specialized dielectric or optical applications where high stability is required.
The material is notable for its structural diversity, with multiple reported configurations across various databases. This indicates a complex potential energy landscape that allows for different crystalline forms, making it a subject of interest for researchers studying structural phase transitions in heavy-metal fluoride systems.
Key Properties
Cross-validated computational properties for TlSbF6, 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 TlSbF6. 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 TlSbF6, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 4.35 | 0.0000 | -4.874 | 5.55 |
| R-3m (No. 166) | trigonal | 3.92 | 0.0000 | -2.341 | — |
| — | — | 3.34 | 0.0000 | -2.563 | — |
| — | — | 3.20 | 0.0471 | -2.516 | — |
| — | — | 2.39 | 0.0531 | -2.510 | — |
| Pm (No. 6) | monoclinic | — | — | — | 6.59 |
| Pm (No. 6) | monoclinic | — | — | — | 6.53 |
| Pm (No. 6) | monoclinic | — | — | — | 8.67 |
Applications
Where TlSbF6 is used.
Frequently Asked Questions
Common questions about TlSbF6, answered from cross-validated data.
What is TlSbF6?
TlSbF6 is a thermodynamically stable, wide-band-gap insulating compound composed of thallium, antimony, and fluorine.
What is TlSbF6 used for?
What is the band gap of TlSbF6?
Is TlSbF6 a metal, semiconductor, or insulator?
Is TlSbF6 thermodynamically stable?
What is the crystal structure of TlSbF6?
What is the density of TlSbF6?
How many polymorphs of TlSbF6 are known?
What elements does TlSbF6 contain?
Where does the data for TlSbF6 come from?
How It Compares
As a unique inorganic fluoride, TlSbF6 serves as a representative example of stable, insulating complex salts. While it currently stands as a distinct entry without direct siblings in this specific dataset, its behavior provides a benchmark for understanding how heavy cations like thallium influence the stability and insulating characteristics of complex antimony-fluoride networks.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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