TbBr3
TbBr3 is a thermodynamically stable semiconducting bromide compound used in materials research.
About TbBr3
Terbium tribromide is a thermodynamically stable inorganic compound that exists as a semiconducting material. Its position on the convex hull suggests a robust structural integrity, making it a reliable subject for research in halide-based systems.
Due to its electronic character, this compound is of significant interest for specialized optical and electronic applications. Its well-documented structural diversity across multiple databases highlights its importance as a foundational material in inorganic chemistry.
Key Properties
Cross-validated computational properties for TbBr3, 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 TbBr3. 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 TbBr3, 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. |
|---|---|---|---|---|---|
| — | — | 4.10 | 0.0000 | -1.983 | — |
| P63/mmc (No. 194) | hexagonal | 2.86 | 0.0000 | -4.640 | 4.08 |
| P63/mmc (No. 194) | hexagonal | 2.51 | 0.0000 | -1.842 | — |
| — | — | 3.78 | 0.0038 | -1.979 | — |
| — | — | 3.66 | 0.0420 | -1.941 | — |
| — | — | 2.92 | 0.0477 | -1.935 | — |
| — | — | 3.67 | 0.0660 | -1.917 | — |
| — | — | 3.35 | 0.0807 | -1.902 | — |
| — | — | 3.34 | 0.1026 | -1.880 | — |
| C2/m (No. 12) | monoclinic | 2.54 | 0.1314 | -1.711 | — |
| — | — | 1.65 | 0.2329 | -1.750 | — |
| — | — | 1.48 | 0.6373 | -1.345 | — |
Applications
Where TbBr3 is used.
Frequently Asked Questions
Common questions about TbBr3, answered from cross-validated data.
What is TbBr3?
TbBr3 is a thermodynamically stable semiconducting bromide compound used in materials research.
What is TbBr3 used for?
What is the band gap of TbBr3?
Is TbBr3 a metal, semiconductor, or insulator?
Is TbBr3 thermodynamically stable?
What is the crystal structure of TbBr3?
What is the density of TbBr3?
How many polymorphs of TbBr3 are known?
What elements does TbBr3 contain?
Where does the data for TbBr3 come from?
How It Compares
As a member of the rare-earth halide family, TbBr3 serves as a key representative of its class, offering a stable platform for exploring the electronic and structural behaviors of lanthanide bromides.
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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