HgBr2
mercury(II) bromide · mercuric bromide
Mercury(II) bromide is a stable, semiconducting mercury halide known for its extensive structural variety and utility in chemical synthesis.
About mercury(II) bromide
Mercury(II) bromide is a thermodynamically stable inorganic halide that exhibits semiconducting electronic properties. Its structural versatility is highlighted by a high number of reported phases, making it a significant subject of study in solid-state chemistry. The compound serves as a critical material in synthetic chemistry and specialized research applications. Its stability on the convex hull underscores its importance as a well-defined chemical species within the broader landscape of mercury-based materials.
Key Properties
Cross-validated computational properties for mercury(II) 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 HgBr2. 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 HgBr2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.55 | 0.0000 | -2.023 | 5.77 |
| — | — | 2.26 | 0.0000 | -0.649 | — |
| P-3m1 (No. 164) | trigonal | 1.34 | 0.0000 | -0.349 | — |
| — | — | 1.59 | 0.0004 | -0.648 | — |
| — | — | 1.68 | 0.0022 | -0.647 | — |
| Cmc21 (No. 36) | orthorhombic | 2.08 | 0.0136 | -0.335 | — |
| — | — | 1.96 | 0.0238 | -0.625 | — |
| — | — | 2.09 | 0.0238 | -0.625 | — |
| — | — | 1.60 | 0.0249 | -0.624 | — |
| P31m (No. 157) | trigonal | 1.41 | 0.0256 | -0.323 | — |
| — | — | 1.73 | 0.0262 | -0.623 | — |
| — | — | 1.64 | 0.0326 | -0.616 | — |
Applications
Where mercury(II) bromide is used.
Frequently Asked Questions
Common questions about mercury(II) bromide, answered from cross-validated data.
What is HgBr2?
Mercury(II) bromide is a stable, semiconducting mercury halide known for its extensive structural variety and utility in chemical synthesis.
What is HgBr2 used for?
What is the band gap of HgBr2?
Is HgBr2 a metal, semiconductor, or insulator?
Is HgBr2 thermodynamically stable?
What is the crystal structure of HgBr2?
What is the density of HgBr2?
How many polymorphs of HgBr2 are known?
What elements does HgBr2 contain?
Where does the data for HgBr2 come from?
How It Compares
As a distinct mercury halide, mercury(II) bromide occupies a unique position in inorganic chemistry due to its well-documented structural diversity and reliable thermodynamic stability, serving as a foundational reference point for understanding mercury-halogen bonding and semiconducting behavior.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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