MgBr2
Magnesium bromide · Magnesium dibromide
Magnesium bromide is a stable, insulating salt widely used as a reagent in chemical synthesis.
About Magnesium bromide
Magnesium bromide is a thermodynamically stable inorganic salt that functions as a wide-band-gap insulator. Its robust structural profile is evidenced by a high degree of data richness across multiple crystallographic databases, reflecting its well-defined nature in solid-state chemistry.
This compound is primarily utilized as a specialized reagent in organic synthesis and as a catalyst for various chemical transformations. Its ability to act as a Lewis acid makes it a valuable tool for chemists working on complex molecular architectures.
Key Properties
Cross-validated computational properties for Magnesium bromide, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MgBr2. 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 MgBr2, 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. |
|---|---|---|---|---|---|
| — | — | 4.58 | 0.0000 | -1.718 | — |
| P-3m1 (No. 164) | trigonal | 4.48 | 0.0000 | -1.596 | — |
| P-3m1 (No. 164) | trigonal | 4.47 | 0.0000 | -3.488 | 3.71 |
| — | — | 4.63 | 0.0000 | -1.718 | — |
| — | — | 4.55 | 0.0008 | -1.717 | — |
| — | — | 0.00 | 0.0010 | -1.717 | — |
| — | — | 4.50 | 0.0032 | -1.715 | — |
| — | — | 4.45 | 0.0037 | -1.714 | — |
| — | — | 4.50 | 0.0037 | -1.714 | — |
| — | — | 4.41 | 0.0039 | -1.714 | — |
| — | — | 4.42 | 0.0110 | -1.707 | — |
| — | — | 3.92 | 0.0449 | -1.673 | — |
Applications
Where Magnesium bromide is used.
Frequently Asked Questions
Common questions about Magnesium bromide, answered from cross-validated data.
What is MgBr2?
Magnesium bromide is a stable, insulating salt widely used as a reagent in chemical synthesis.
What is MgBr2 used for?
What is the band gap of MgBr2?
Is MgBr2 a metal, semiconductor, or insulator?
Is MgBr2 thermodynamically stable?
What is the crystal structure of MgBr2?
How many polymorphs of MgBr2 are known?
What elements does MgBr2 contain?
Where does the data for MgBr2 come from?
How It Compares
As a standalone representative of its class within this context, magnesium bromide serves as a fundamental example of a stable, insulating metal halide, providing a baseline for understanding the structural and electronic behavior of alkaline earth metal bromides.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
Analyze MgBr2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →