BeBr2
beryllium bromide
Beryllium bromide is a stable, insulating inorganic halide that serves as a key subject for structural and chemical research.
About beryllium bromide
Beryllium bromide is a distinct inorganic halide characterized by its wide-gap insulating electronic nature. As a thermodynamically stable compound residing on the convex hull, it represents a robust chemical system within its class of beryllium-based materials.
With a significant volume of structural data reported across multiple scientific databases, this compound serves as a critical reference point for researchers studying the behavior of light alkaline earth halides. Its stability and electronic properties make it an essential subject for fundamental materials science investigations.
Key Properties
Cross-validated computational properties for beryllium bromide, aggregated across 6 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 BeBr2. 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 BeBr2, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 5.44 | 0.0000 | -1.069 | — |
| — | — | 5.33 | 0.0000 | -1.251 | — |
| Ibam (No. 72) | orthorhombic | 5.18 | 0.0000 | -3.737 | 3.33 |
| — | — | 5.21 | 0.0866 | -1.164 | — |
| Pmm2 (No. 25) | orthorhombic | 2.48 | 0.1762 | -0.893 | — |
| — | — | 3.33 | 0.2842 | -0.966 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.6711 | 0.602 | — |
| — | — | 0.00 | 2.4021 | 1.152 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.82 |
| P-1 (No. 2) | triclinic | — | — | — | 3.38 |
| P-1 (No. 2) | triclinic | — | — | — | 3.19 |
| P-1 (No. 2) | triclinic | — | — | — | 4.36 |
Applications
Where beryllium bromide is used.
Frequently Asked Questions
Common questions about beryllium bromide, answered from cross-validated data.
What is BeBr2?
Beryllium bromide is a stable, insulating inorganic halide that serves as a key subject for structural and chemical research.
What is BeBr2 used for?
What is the band gap of BeBr2?
Is BeBr2 a metal, semiconductor, or insulator?
Is BeBr2 thermodynamically stable?
What is the crystal structure of BeBr2?
How many polymorphs of BeBr2 are known?
What elements does BeBr2 contain?
Where does the data for BeBr2 come from?
How It Compares
As a standalone representative of its specific chemical grouping, beryllium bromide serves as a foundational benchmark for understanding the structural and electronic trends of beryllium halides in the solid state.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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