TlF3
thallium(III) fluoride · thallium trifluoride
Thallium(III) fluoride is a thermodynamically stable, semiconducting inorganic compound known for its extensive structural variety.
About thallium(III) fluoride
Thallium(III) fluoride is a thermodynamically stable inorganic compound that exists as a semiconducting material. It is characterized by a diverse structural landscape, with numerous reported configurations across scientific databases, highlighting its significance in fundamental materials research.
As a fluoride of thallium in its higher oxidation state, this compound serves as a key subject for studying heavy-metal halide behavior. Its stability on the convex hull makes it a reliable reference point for researchers investigating the electronic and structural properties of thallium-based systems.
Key Properties
Cross-validated computational properties for thallium(III) fluoride, 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 TlF3. 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 TlF3, 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. |
|---|---|---|---|---|---|
| — | — | 1.58 | 0.0000 | -2.054 | — |
| Pnma (No. 62) | orthorhombic | 1.27 | 0.0000 | -4.125 | 8.70 |
| Pnma (No. 62) | orthorhombic | 1.24 | 0.0000 | -1.866 | — |
| — | — | 1.31 | 0.0016 | -2.053 | — |
| — | — | 2.16 | 0.0060 | -2.048 | — |
| — | — | 2.17 | 0.0601 | -1.994 | — |
| — | — | 2.19 | 0.0772 | -1.977 | — |
| — | — | 1.25 | 0.2614 | -1.793 | — |
| — | — | 0.00 | 0.3451 | -1.709 | — |
| — | — | 0.00 | 0.3591 | -1.695 | — |
| — | — | 0.00 | 0.5050 | -1.549 | — |
| Cc (No. 9) | monoclinic | — | — | — | 8.04 |
Applications
Where thallium(III) fluoride is used.
Frequently Asked Questions
Common questions about thallium(III) fluoride, answered from cross-validated data.
What is TlF3?
Thallium(III) fluoride is a thermodynamically stable, semiconducting inorganic compound known for its extensive structural variety.
What is TlF3 used for?
What is the band gap of TlF3?
Is TlF3 a metal, semiconductor, or insulator?
Is TlF3 thermodynamically stable?
What is the crystal structure of TlF3?
What is the density of TlF3?
How many polymorphs of TlF3 are known?
What elements does TlF3 contain?
Where does the data for TlF3 come from?
How It Compares
As a standalone entry in this context, thallium(III) fluoride represents a primary example of a stable, semiconducting thallium halide, providing a baseline for understanding the structural diversity inherent in heavy-metal fluoride chemistry.
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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