BaHBrO
BaHBrO is a thermodynamically stable, wide-band-gap insulating inorganic compound composed of barium, hydrogen, bromine, and oxygen.
About BaHBrO
BaHBrO is a complex inorganic solid characterized by its wide-band-gap insulating electronic profile. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for fundamental structural studies. Its unique combination of barium, bromine, hydrogen, and oxygen suggests a distinct coordination environment that distinguishes it from simpler binary or ternary halides. The compound is currently a subject of interest in computational materials databases, where multiple structural variations have been documented to understand its lattice dynamics and potential for functional applications. Its stability profile indicates that it maintains structural integrity under standard conditions, providing a reliable platform for researchers investigating complex insulating systems. While its specific industrial utility is still being mapped, its presence in multiple structural databases highlights its importance as a benchmark for theoretical modeling in materials science.
Key Properties
Cross-validated computational properties for BaHBrO, 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.
Reported Structures
Lowest-energy structures reported for BaHBrO, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.21 | 0.0000 | -5.277 | 4.40 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.45 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.31 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.35 |
Applications
Where BaHBrO is used.
Frequently Asked Questions
Common questions about BaHBrO, answered from cross-validated data.
What is BaHBrO?
BaHBrO is a thermodynamically stable, wide-band-gap insulating inorganic compound composed of barium, hydrogen, bromine, and oxygen.
What is BaHBrO used for?
What is the band gap of BaHBrO?
Is BaHBrO a metal, semiconductor, or insulator?
Is BaHBrO thermodynamically stable?
What is the crystal structure of BaHBrO?
What is the density of BaHBrO?
How many polymorphs of BaHBrO are known?
What elements does BaHBrO contain?
Where does the data for BaHBrO come from?
How It Compares
As a unique quaternary compound, BaHBrO occupies a specialized niche within the broader landscape of insulating inorganic materials. Unlike more common binary oxides or simple halides, this compound leverages a complex anionic framework that allows for distinct electronic behavior. It serves as a critical reference point for understanding how hydrogen integration influences the structural stability of barium-based halogenated systems.
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).
- mpaloe — Data from mpaloe.
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