TbOF
Terbium oxyfluoride is an inorganic compound consisting of terbium, oxygen, and fluorine. It is primarily utilized in the field of materials science as a precursor or host material for specialized optical and electronic applications.
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Overview
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.
3.32–4.93 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 6 space groups
Crystallography
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 | 4.93 | 0.0000 | -8.096 | 8.09 |
| C2/m (No. 12) | monoclinic | 3.32 | 0.1923 | -7.904 | 5.99 |
| C2/m (No. 12) | monoclinic | 3.57 | 0.4001 | -7.696 | 7.94 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.31 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.67 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.64 |
| C2/m (No. 12) | — | — | — | — | — |
| Pmma (No. 51) | Orthorhombic | — | — | — | 7.42 |
| P2 (No. 3) | Monoclinic | — | — | — | 7.45 |
| R-3m (No. 166) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P2/c (No. 13) | Monoclinic | — | — | — | 7.43 |
Uses
Applications
Where TbOF is used.
Phosphor materialsOptical ceramicsLuminescent devicesResearch in rare-earth chemistry
Reference
Frequently Asked Questions
Common questions about TbOF, answered from cross-validated data.
What is TbOF?
Terbium oxyfluoride is an inorganic compound consisting of terbium, oxygen, and fluorine. It is primarily utilized in the field of materials science as a precursor or host material for specialized optical and electronic applications.
More questions
What is TbOF used for?
TbOF is used in phosphor materials, optical ceramics, luminescent devices, and research in rare-earth chemistry.
What is the band gap of TbOF?
TbOF has a DFT-computed band gap of 3.32–4.93 eV across 12 reported structures.
Is TbOF a metal, semiconductor, or insulator?
With a wide band gap up to 4.93 eV it is an insulator / wide-band-gap material.
Is TbOF thermodynamically stable?
Yes — TbOF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TbOF?
The lowest-energy reported polymorph of TbOF is trigonal symmetry, space group R-3m (No. 166).
What is the density of TbOF?
The computed density of the ground-state structure of TbOF is 8.09 g/cm³.
How many polymorphs of TbOF are known?
12 structures of TbOF are reported across 3 databases, spanning 6 distinct space groups.
What elements does TbOF contain?
TbOF contains F, O, and Tb (3 elements).
Where does the data for TbOF come from?
TbOF data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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