Y2Br3
Y2Br3 is a semiconducting inorganic compound formed from yttrium and bromine that is considered stable enough for experimental synthesis.
About Y2Br3
Y2Br3 is a semiconducting inorganic compound composed of yttrium and bromine. Its position near the thermodynamic hull suggests that it is a stable phase capable of being synthesized for experimental investigation. The material is characterized by a significant degree of structural diversity, as evidenced by its presence in multiple crystallographic databases. This richness in structural data highlights its importance as a subject for fundamental solid-state chemistry studies. As a semiconductor, it serves as a platform for exploring electronic properties in rare-earth halide systems, providing potential insights into charge transport and defect chemistry. Its stability profile makes it a viable candidate for further synthesis and characterization in laboratory settings.
Key Properties
Cross-validated computational properties for Y2Br3, 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 Y2Br3. 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 Y2Br3, 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. |
|---|---|---|---|---|---|
| — | — | 0.88 | 0.0000 | -1.728 | — |
| C2/m (No. 12) | monoclinic | 0.69 | 0.0000 | -1.636 | — |
| C2/m (No. 12) | monoclinic | 0.66 | 0.0057 | -5.424 | 4.51 |
| P1 (No. 1) | triclinic | — | — | — | 3.97 |
| P1 (No. 1) | triclinic | — | — | — | 4.02 |
| P-1 (No. 2) | triclinic | — | — | — | 5.83 |
| Cm (No. 8) | monoclinic | — | — | — | 3.27 |
| Cm (No. 8) | monoclinic | — | — | — | 3.61 |
| Cm (No. 8) | monoclinic | — | — | — | 3.35 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.19 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.62 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.72 |
Applications
Where Y2Br3 is used.
Frequently Asked Questions
Common questions about Y2Br3, answered from cross-validated data.
What is Y2Br3?
Y2Br3 is a semiconducting inorganic compound formed from yttrium and bromine that is considered stable enough for experimental synthesis.
What is Y2Br3 used for?
What is the band gap of Y2Br3?
Is Y2Br3 a metal, semiconductor, or insulator?
Is Y2Br3 thermodynamically stable?
What is the crystal structure of Y2Br3?
How many polymorphs of Y2Br3 are known?
What elements does Y2Br3 contain?
Where does the data for Y2Br3 come from?
How It Compares
As a unique member of the yttrium-bromine system, Y2Br3 occupies a distinct niche in solid-state chemistry. Unlike more common binary halides, this compound demonstrates a complex structural arrangement that distinguishes it from simpler stoichiometric phases, positioning it as a key focus for researchers investigating the interplay between metal-metal bonding and semiconducting behavior in halide-based materials.
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.
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