Ba4Br6O
Ba4Br6O is a thermodynamically stable, insulating oxyhalide compound containing barium, bromine, and oxygen.
About Ba4Br6O
Ba4Br6O is a thermodynamically stable inorganic compound composed of barium, bromine, and oxygen. As a wide-gap insulator, it exhibits electronic properties characteristic of materials that do not readily conduct electricity under standard conditions. Its position on the convex hull suggests a robust structural integrity that makes it a subject of interest for fundamental materials research.
Given its status as a stable phase, this compound serves as an important reference point for understanding complex barium-based oxyhalide systems. It is primarily studied for its unique structural arrangement and its potential utility in specialized applications requiring stable, insulating dielectric materials.
Key Properties
Cross-validated computational properties for Ba4Br6O, aggregated across 4 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 Ba4Br6O. 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 Ba4Br6O, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 4.41 | 0.0000 | -2.483 | — |
| — | — | 4.31 | 0.0000 | -2.561 | — |
| P42/nmc (No. 137) | tetragonal | 3.80 | 0.1095 | -2.373 | — |
| P63mc (No. 186) | hexagonal | 4.17 | 0.2119 | -4.454 | 4.59 |
| P42/nmc (No. 137) | tetragonal | 3.63 | 0.2975 | -4.368 | 4.30 |
| P212121 (No. 19) | orthorhombic | 3.36 | 0.3111 | -4.354 | 3.91 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.51 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.66 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.66 |
Applications
Where Ba4Br6O is used.
Frequently Asked Questions
Common questions about Ba4Br6O, answered from cross-validated data.
What is Ba4Br6O?
Ba4Br6O is a thermodynamically stable, insulating oxyhalide compound containing barium, bromine, and oxygen.
What is Ba4Br6O used for?
What is the band gap of Ba4Br6O?
Is Ba4Br6O a metal, semiconductor, or insulator?
Is Ba4Br6O thermodynamically stable?
What is the crystal structure of Ba4Br6O?
How many polymorphs of Ba4Br6O are known?
What elements does Ba4Br6O contain?
Where does the data for Ba4Br6O come from?
How It Compares
As a distinct member of the barium oxyhalide family, Ba4Br6O occupies a unique structural niche. Unlike simpler binary salts, this compound demonstrates the ability to incorporate oxygen into a halide lattice while maintaining thermodynamic stability, providing a valuable example of structural complexity within its class.
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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