H3BrO
H3BrO is a thermodynamically stable, wide-band-gap insulating compound characterized by a well-defined structural profile.
About H3BrO
H3BrO is a thermodynamically stable compound that exhibits wide-band-gap insulating behavior. Its presence on the convex hull suggests a robust structural configuration, making it a subject of interest for researchers investigating stable hydrogen-bromine-oxygen systems.
Given its status as a well-documented material with multiple reported structures across various databases, H3BrO serves as a fundamental reference point for understanding the bonding characteristics and stability limits within this specific chemical composition.
Key Properties
Cross-validated computational properties for H3BrO, 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.
Reported Structures
Lowest-energy structures reported for H3BrO, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 4.42 | 0.0000 | -4.384 | 2.43 |
| Cm (No. 8) | monoclinic | 4.42 | 0.0003 | -4.384 | 2.33 |
| R3m (No. 160) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| — | — | — | — | — | 3.73 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 2.33 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.37 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.35 |
Applications
Where H3BrO is used.
Frequently Asked Questions
Common questions about H3BrO, answered from cross-validated data.
What is H3BrO?
H3BrO is a thermodynamically stable, wide-band-gap insulating compound characterized by a well-defined structural profile.
What is H3BrO used for?
What is the band gap of H3BrO?
Is H3BrO a metal, semiconductor, or insulator?
Is H3BrO thermodynamically stable?
What is the crystal structure of H3BrO?
What is the density of H3BrO?
How many polymorphs of H3BrO are known?
What elements does H3BrO contain?
Where does the data for H3BrO come from?
How It Compares
As a thermodynamically stable insulator, H3BrO represents a distinct structural arrangement within its chemical space, providing a benchmark for stability and electronic properties in systems containing hydrogen, bromine, and oxygen.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
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