TbF3
Terbium(III) fluoride · Terbium trifluoride
Terbium(III) fluoride is a stable, insulating rare-earth compound widely utilized for its optical properties in advanced material technologies.
About Terbium(III) fluoride
Terbium(III) fluoride is a robust, wide-band-gap insulating compound that holds a stable position on the thermodynamic convex hull. Its structural versatility is highlighted by its presence in multiple reported crystalline arrangements, making it a well-documented material in inorganic chemistry. The compound is valued for its ability to maintain stability under various conditions, which is essential for its performance in high-precision technical environments. It serves as a critical precursor and functional component in advanced optical and electronic applications where chemical and thermal resilience are paramount. Its unique electronic character allows it to interact effectively with light, facilitating its use in specialized photonic devices.
Key Properties
Cross-validated computational properties for Terbium(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 TbF3. 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 TbF3, 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. |
|---|---|---|---|---|---|
| — | — | 8.32 | 0.0000 | -4.281 | — |
| Pnma (No. 62) | orthorhombic | 8.10 | 0.0000 | -4.372 | — |
| Pnma (No. 62) | orthorhombic | 7.76 | 0.0000 | -7.060 | 7.46 |
| — | — | 8.58 | 0.0230 | -4.258 | — |
| — | — | 8.03 | 0.0377 | -4.243 | — |
| — | — | 7.46 | 0.0515 | -4.229 | — |
| — | — | 7.89 | 0.1003 | -4.180 | — |
| — | — | 7.44 | 0.1055 | -4.175 | — |
| — | — | 7.55 | 0.1411 | -4.139 | — |
| — | — | 7.74 | 0.1526 | -4.128 | — |
| — | — | 5.37 | 0.2985 | -3.982 | — |
| — | — | 6.34 | 0.3094 | -3.971 | — |
Applications
Where Terbium(III) fluoride is used.
Frequently Asked Questions
Common questions about Terbium(III) fluoride, answered from cross-validated data.
What is TbF3?
Terbium(III) fluoride is a stable, insulating rare-earth compound widely utilized for its optical properties in advanced material technologies.
What is TbF3 used for?
What is the band gap of TbF3?
Is TbF3 a metal, semiconductor, or insulator?
Is TbF3 thermodynamically stable?
What is the crystal structure of TbF3?
How many polymorphs of TbF3 are known?
What elements does TbF3 contain?
Where does the data for TbF3 come from?
How It Compares
As a rare-earth fluoride, TbF3 represents a stable and highly reliable member of the lanthanide halide family. It is distinguished by its structural diversity and thermodynamic robustness, which allow it to function effectively in demanding environments where other, less stable halides might fail. Its role within the broader class of insulating fluorides is defined by its specific electronic properties, which make it a preferred choice for applications requiring high optical clarity and long-term chemical durability.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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