HgBr
HgBr is a stable semiconducting compound composed of mercury and bromine atoms.
About HgBr
HgBr is a binary mercury bromide compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of mercury and bromine atoms.
Due to its significant data richness, this compound serves as a valuable subject for structural studies and solid-state chemistry investigations. Its stability makes it a reliable reference point for understanding the bonding behavior and electronic properties within the mercury-halide system.
Key Properties
Cross-validated computational properties for HgBr, 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 HgBr. 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 HgBr, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 2.26 | 0.0000 | -1.662 | 7.34 |
| — | — | 1.90 | 0.0000 | -0.540 | — |
| I4/mmm (No. 139) | tetragonal | 1.82 | 0.0000 | -0.267 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1604 | -0.107 | — |
| — | — | 0.00 | 0.2492 | -0.291 | — |
| — | — | 0.00 | 0.3023 | -0.238 | — |
| — | — | 0.00 | 0.3119 | -0.229 | — |
| — | — | 0.00 | 0.3186 | -0.222 | — |
| — | — | 0.00 | 0.3233 | -0.217 | — |
| — | — | 0.00 | 0.3362 | -0.204 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.3627 | 0.096 | — |
| — | — | 0.00 | 0.3710 | -0.170 | — |
Applications
Where HgBr is used.
Frequently Asked Questions
Common questions about HgBr, answered from cross-validated data.
What is HgBr?
HgBr is a stable semiconducting compound composed of mercury and bromine atoms.
What is HgBr used for?
What is the band gap of HgBr?
Is HgBr a metal, semiconductor, or insulator?
Is HgBr thermodynamically stable?
What is the crystal structure of HgBr?
What is the density of HgBr?
How many polymorphs of HgBr are known?
What elements does HgBr contain?
Where does the data for HgBr come from?
How It Compares
As a standalone entry in this context, HgBr represents a foundational example of a stable mercury-halide semiconductor, providing a benchmark for structural complexity and thermodynamic behavior in binary systems.
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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