BaH5BrO3
BaH5BrO3 is a thermodynamically stable, insulating inorganic compound composed of barium, bromine, hydrogen, and oxygen.
About BaH5BrO3
BaH5BrO3 is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the barium-based oxyhalide family, it represents a stable configuration within its chemical space, offering a unique structural framework for further investigation.
Its status as a thermodynamically stable phase on the convex hull makes it a significant subject for researchers studying structural diversity in complex ionic systems. The material is currently documented across multiple databases, reflecting its importance in computational materials discovery.
Key Properties
Cross-validated computational properties for BaH5BrO3, 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 BaH5BrO3. 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 BaH5BrO3, 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. |
|---|---|---|---|---|---|
| — | — | 5.10 | 0.0000 | -1.590 | — |
| P4/nmm (No. 129) | tetragonal | 5.08 | 0.0000 | -1.463 | — |
| P4/nmm (No. 129) | tetragonal | 4.76 | 0.0383 | -5.176 | 3.50 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.60 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.50 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.54 |
Frequently Asked Questions
Common questions about BaH5BrO3, answered from cross-validated data.
What is BaH5BrO3?
BaH5BrO3 is a thermodynamically stable, insulating inorganic compound composed of barium, bromine, hydrogen, and oxygen.
What is the band gap of BaH5BrO3?
Is BaH5BrO3 a metal, semiconductor, or insulator?
Is BaH5BrO3 thermodynamically stable?
What is the crystal structure of BaH5BrO3?
How many polymorphs of BaH5BrO3 are known?
What elements does BaH5BrO3 contain?
Where does the data for BaH5BrO3 come from?
How It Compares
As a unique, thermodynamically stable phase, BaH5BrO3 serves as a foundational example of how barium, bromine, hydrogen, and oxygen can arrange into a robust insulating structure. Without direct structural analogs in its immediate class, it stands as a distinct reference point for exploring the stability limits of complex oxyhalide 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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