Y3BrO4
Y3BrO4 is an insulating inorganic compound that is theoretically stable enough to be a target for laboratory synthesis.
About Y3BrO4
Y3BrO4 is a complex inorganic compound characterized by its wide-band-gap insulating electronic profile. Its structural composition, involving yttrium, bromine, and oxygen, places it as a distinct material of interest for fundamental solid-state research.
Due to its position near the thermodynamic hull, this compound is considered a viable candidate for experimental synthesis. The existence of multiple reported structures highlights its potential for structural diversity and its role as a subject of ongoing computational investigation.
Key Properties
Cross-validated computational properties for Y3BrO4, 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 Y3BrO4. 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 Y3BrO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.34 | 0.0000 | -3.566 | — |
| Cmcm (No. 63) | orthorhombic | 4.49 | 0.0036 | -3.586 | — |
| Cmcm (No. 63) | orthorhombic | 4.20 | 0.0340 | -8.765 | 4.94 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.05 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.80 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.93 |
Applications
Where Y3BrO4 is used.
Frequently Asked Questions
Common questions about Y3BrO4, answered from cross-validated data.
What is Y3BrO4?
Y3BrO4 is an insulating inorganic compound that is theoretically stable enough to be a target for laboratory synthesis.
What is Y3BrO4 used for?
What is the band gap of Y3BrO4?
Is Y3BrO4 a metal, semiconductor, or insulator?
Is Y3BrO4 thermodynamically stable?
What is the crystal structure of Y3BrO4?
How many polymorphs of Y3BrO4 are known?
What elements does Y3BrO4 contain?
Where does the data for Y3BrO4 come from?
How It Compares
As a member of a specialized class of inorganic materials, Y3BrO4 serves as an important case study for how halogen and oxygen coordination influences structural stability in yttrium-based systems.
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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