BaBr2
Barium bromide · Barium dibromide
Barium bromide is a stable crystalline salt composed of barium and bromine that functions as an electrical insulator.
About Barium bromide
Barium bromide is a crystalline inorganic halide that exists as a thermodynamically stable phase. Its electronic character as a wide-gap insulator makes it an interesting subject for fundamental research into ionic materials and their structural properties.
With numerous reported structural variations across major databases, this compound is a well-documented member of the alkaline earth halide family. It serves as a precursor in various chemical processes and is valued for its specific physical properties in specialized industrial applications.
Key Properties
Cross-validated computational properties for Barium bromide, aggregated across 5 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 BaBr2. 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 BaBr2, 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 | 4.37 | 0.0000 | -4.312 | 4.70 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.41 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.21 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.43 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.06 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.19 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.66 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.90 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.05 |
| Pnma (No. 62) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.81 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.71 |
Applications
Where Barium bromide is used.
Frequently Asked Questions
Common questions about Barium bromide, answered from cross-validated data.
What is BaBr2?
Barium bromide is a stable crystalline salt composed of barium and bromine that functions as an electrical insulator.
What is BaBr2 used for?
What is the band gap of BaBr2?
Is BaBr2 a metal, semiconductor, or insulator?
Is BaBr2 thermodynamically stable?
What is the crystal structure of BaBr2?
What is the density of BaBr2?
How many polymorphs of BaBr2 are known?
What elements does BaBr2 contain?
Where does the data for BaBr2 come from?
How It Compares
As a stable alkaline earth halide, barium bromide occupies a central role in the study of ionic crystalline solids, serving as a foundational reference point for understanding the structural diversity and bonding characteristics inherent to this class of materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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