YBrO
YBrO is a stable, wide-band-gap insulating compound composed of yttrium, bromine, and oxygen.
About YBrO
YBrO is a rare-earth oxyhalide that functions as a wide-band-gap insulating material. Its position on the convex hull indicates that it is a thermodynamically stable compound, making it a robust candidate for specialized chemical and materials research.
Due to its unique elemental combination of yttrium, bromine, and oxygen, this compound is of significant interest for structural studies. With multiple reported structures across databases, it serves as a foundational material for understanding the behavior of complex oxyhalide lattices.
Key Properties
Cross-validated computational properties for YBrO, 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 YBrO. 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 YBrO, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 4.47 | 0.0000 | -3.137 | — |
| — | — | 3.72 | 0.0000 | -3.151 | — |
| — | — | 4.58 | 0.0041 | -3.147 | — |
| R-3m (No. 166) | trigonal | 3.65 | 0.0096 | -3.128 | — |
| — | — | 4.67 | 0.0115 | -3.139 | — |
| — | — | 4.43 | 0.0313 | -3.119 | — |
| R-3m (No. 166) | trigonal | 3.63 | 0.0954 | -7.490 | 4.81 |
| P4/nmm (No. 129) | tetragonal | 4.48 | 0.0988 | -7.487 | 4.81 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.9260 | -1.211 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.46 |
| P-1 (No. 2) | triclinic | — | — | — | 5.33 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.66 |
Applications
Where YBrO is used.
Frequently Asked Questions
Common questions about YBrO, answered from cross-validated data.
What is YBrO?
YBrO is a stable, wide-band-gap insulating compound composed of yttrium, bromine, and oxygen.
What is YBrO used for?
What is the band gap of YBrO?
Is YBrO a metal, semiconductor, or insulator?
Is YBrO thermodynamically stable?
What is the crystal structure of YBrO?
How many polymorphs of YBrO are known?
What elements does YBrO contain?
Where does the data for YBrO come from?
How It Compares
As a distinct oxyhalide, YBrO represents a specialized class of inorganic materials that balance ionic and covalent character. While it currently stands as a unique entry in this context, it exemplifies the structural diversity found in rare-earth-based insulating compounds.
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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