TbOF
TbOF is a stable, insulating oxyfluoride compound composed of terbium, oxygen, and fluorine.
About TbOF
Terbium oxyfluoride is a stable inorganic compound that exists as a wide-band-gap insulating material. Its position on the convex hull confirms its thermodynamic stability, making it a robust candidate for research into rare-earth functional materials.
With numerous reported structures across multiple databases, this compound is a well-documented subject in materials informatics. Its unique combination of terbium, oxygen, and fluorine allows for specialized electronic and optical properties relevant to high-performance applications.
Key Properties
Cross-validated computational properties for TbOF, 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 TbOF. 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 TbOF, 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 | 5.21 | 0.0000 | -4.128 | — |
| — | — | 5.19 | 0.0000 | -3.943 | — |
| R-3m (No. 166) | trigonal | 4.94 | 0.0000 | -8.096 | 8.09 |
| — | — | 5.17 | 0.0040 | -3.939 | — |
| — | — | 2.69 | 0.1309 | -3.813 | — |
| C2/m (No. 12) | monoclinic | 3.32 | 0.1923 | -7.904 | 5.99 |
| C2/m (No. 12) | monoclinic | 3.11 | 0.2576 | -3.870 | — |
| C2/m (No. 12) | monoclinic | 3.28 | 0.2823 | -3.846 | — |
| C2/m (No. 12) | monoclinic | 3.57 | 0.4001 | -7.696 | 7.94 |
| P2 (No. 3) | monoclinic | — | — | — | 7.45 |
| Cm (No. 8) | monoclinic | — | — | — | 6.31 |
| Cm (No. 8) | monoclinic | — | — | — | 7.67 |
Applications
Where TbOF is used.
Frequently Asked Questions
Common questions about TbOF, answered from cross-validated data.
What is TbOF?
TbOF is a stable, insulating oxyfluoride compound composed of terbium, oxygen, and fluorine.
What is TbOF used for?
What is the band gap of TbOF?
Is TbOF a metal, semiconductor, or insulator?
Is TbOF thermodynamically stable?
What is the crystal structure of TbOF?
How many polymorphs of TbOF are known?
What elements does TbOF contain?
Where does the data for TbOF come from?
How It Compares
As a distinct oxyfluoride, TbOF serves as a representative example of the structural diversity found within rare-earth-based insulating compounds. It stands as a reliable benchmark for studying the interplay between lanthanide cations and mixed-anion frameworks in stable solid-state systems.
Data sources & attribution
- 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)
- 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.
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