H7BrO3
H7BrO3 is a stable, insulating inorganic compound composed of hydrogen, bromine, and oxygen.
About H7BrO3
H7BrO3 is a unique inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable material situated on the convex hull, it represents a robust configuration of hydrogen, bromine, and oxygen atoms.
Its structural complexity is evidenced by the multiple reported configurations documented across various databases. This material serves as a significant subject for researchers investigating the fundamental behavior of hydrogen-rich systems in solid-state chemistry.
Key Properties
Cross-validated computational properties for H7BrO3, aggregated across 2 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 H7BrO3. 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 H7BrO3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 4.88 | 0.0000 | -5.989 | 2.15 |
| Cc (No. 9) | monoclinic | 4.39 | 0.0000 | -0.891 | — |
| P1 (No. 1) | triclinic | 4.26 | 0.0128 | -0.878 | — |
| Cc (No. 9) | monoclinic | 4.08 | 0.0255 | -0.865 | — |
| Cc (No. 9) | monoclinic | 3.84 | 0.0393 | -4.761 | 2.00 |
| P1 (No. 1) | triclinic | 3.73 | 0.0550 | -4.745 | 1.92 |
| Cc (No. 9) | monoclinic | 3.60 | 0.0576 | -4.743 | 1.93 |
| P1 (No. 1) | triclinic | — | — | — | 1.94 |
| P1 (No. 1) | triclinic | — | — | — | 1.92 |
| Cc (No. 9) | monoclinic | — | — | — | 2.00 |
| Cc (No. 9) | monoclinic | — | — | — | 2.04 |
| P1 (No. 1) | triclinic | — | — | — | 1.97 |
Frequently Asked Questions
Common questions about H7BrO3, answered from cross-validated data.
What is H7BrO3?
H7BrO3 is a stable, insulating inorganic compound composed of hydrogen, bromine, and oxygen.
What is the band gap of H7BrO3?
Is H7BrO3 a metal, semiconductor, or insulator?
Is H7BrO3 thermodynamically stable?
What is the crystal structure of H7BrO3?
What is the density of H7BrO3?
How many polymorphs of H7BrO3 are known?
What elements does H7BrO3 contain?
Where does the data for H7BrO3 come from?
How It Compares
As a distinct chemical entity, H7BrO3 occupies a specialized niche within its structural class. It stands out for its inherent thermodynamic stability, which distinguishes it from more transient or metastable phases that often characterize complex hydrogen-bromine-oxygen systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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