YBr3
yttrium(III) bromide · yttrium tribromide
Yttrium(III) bromide is a stable, insulating salt composed of yttrium and bromine that is widely utilized as a precursor in chemical synthesis.
About yttrium(III) bromide
Yttrium(III) bromide is a stable inorganic halide that exists as a wide-band-gap insulator. Its presence on the thermodynamic convex hull highlights its structural reliability, making it a robust candidate for chemical applications where stable yttrium sources are required.
With extensive structural data available, this compound serves as a well-characterized building block in inorganic chemistry. Its insulating nature and predictable stability allow researchers to utilize it effectively in controlled synthesis environments and as a precursor for various yttrium-containing materials.
Key Properties
Cross-validated computational properties for yttrium(III) bromide, 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 YBr3. 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 YBr3, 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. |
|---|---|---|---|---|---|
| — | — | 4.23 | 0.0000 | -2.149 | — |
| C2/m (No. 12) | monoclinic | 3.97 | 0.0000 | -5.160 | 3.73 |
| C2/m (No. 12) | monoclinic | 3.59 | 0.0000 | -1.964 | — |
| — | — | 3.90 | 0.0043 | -2.144 | — |
| — | — | 3.78 | 0.0088 | -2.140 | — |
| — | — | 3.80 | 0.0121 | -2.136 | — |
| — | — | 3.78 | 0.0435 | -2.105 | — |
| — | — | 3.60 | 0.0453 | -2.103 | — |
| — | — | 2.78 | 0.0547 | -2.094 | — |
| — | — | 3.00 | 0.0558 | -2.093 | — |
| — | — | 3.57 | 0.0684 | -2.080 | — |
| — | — | 3.06 | 0.0699 | -2.079 | — |
Applications
Where yttrium(III) bromide is used.
Frequently Asked Questions
Common questions about yttrium(III) bromide, answered from cross-validated data.
What is YBr3?
Yttrium(III) bromide is a stable, insulating salt composed of yttrium and bromine that is widely utilized as a precursor in chemical synthesis.
What is YBr3 used for?
What is the band gap of YBr3?
Is YBr3 a metal, semiconductor, or insulator?
Is YBr3 thermodynamically stable?
What is the crystal structure of YBr3?
What is the density of YBr3?
How many polymorphs of YBr3 are known?
What elements does YBr3 contain?
Where does the data for YBr3 come from?
How It Compares
As a primary yttrium halide, this compound serves as a fundamental reference point for the study of rare-earth bromides, providing a stable baseline for understanding the structural and electronic trends within the broader class of yttrium-based inorganic salts.
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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