BaHBr
BaHBr is a thermodynamically stable, insulating ternary compound containing barium, hydrogen, and bromine.
About BaHBr
BaHBr is a distinct ternary compound composed of barium, hydrogen, and bromine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement within its chemical system.
Characterized by its wide-band-gap insulating nature, this compound is of significant interest for fundamental research into halide-hydride materials. Its electronic properties make it a subject of study for potential applications requiring stable, non-conductive inorganic frameworks.
Key Properties
Cross-validated computational properties for BaHBr, 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 BaHBr, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 3.21 | 0.0000 | -3.979 | 4.67 |
| P4/nmm (No. 129) | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.34 |
| P4mm (No. 99) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Applications
Where BaHBr is used.
Frequently Asked Questions
Common questions about BaHBr, answered from cross-validated data.
What is BaHBr?
BaHBr is a thermodynamically stable, insulating ternary compound containing barium, hydrogen, and bromine.
What is BaHBr used for?
What is the band gap of BaHBr?
Is BaHBr a metal, semiconductor, or insulator?
Is BaHBr thermodynamically stable?
What is the crystal structure of BaHBr?
What is the density of BaHBr?
How many polymorphs of BaHBr are known?
What elements does BaHBr contain?
Where does the data for BaHBr come from?
How It Compares
As a unique ternary phase, BaHBr serves as a foundational example of how alkaline earth metals can integrate both hydride and halide anions into a single, stable crystal lattice, providing a baseline for future exploration of similar mixed-anion 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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