HgBr
mercury(I) bromide · mercurous bromide
Mercury(I) bromide is a chemical compound composed of mercury and bromine. It is primarily utilized in specialized optical components and as a precursor in various chemical synthesis processes.
BrHg
Overview
Key Properties
Cross-validated computational properties for mercury(I) bromide, aggregated across 4 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.
2.26 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
74
4 databases, 16 space groups
Crystallography
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 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.18 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.43 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.54 |
| P1 (No. 1) | Triclinic | — | — | — | 6.74 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.31 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.37 |
| P1 (No. 1) | Triclinic | — | — | — | 6.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.17 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 8.30 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 11.12 |
Uses
Applications
Where mercury(I) bromide is used.
acousto-optic deviceschemical synthesisoptical materials
Reference
Frequently Asked Questions
Common questions about mercury(I) bromide, answered from cross-validated data.
What is HgBr?
Mercury(I) bromide is a chemical compound composed of mercury and bromine. It is primarily utilized in specialized optical components and as a precursor in various chemical synthesis processes.
More questions
What is HgBr used for?
mercury(I) bromide (HgBr) is used in acousto-optic devices, chemical synthesis, and optical materials.
What is the band gap of HgBr?
mercury(I) bromide (HgBr) has a DFT-computed band gap of 2.26 eV across 74 reported structures.
Is HgBr a metal, semiconductor, or insulator?
With a band gap up to 2.26 eV it is a semiconductor.
Is HgBr thermodynamically stable?
Yes — mercury(I) bromide (HgBr) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of HgBr?
The lowest-energy reported polymorph of mercury(I) bromide (HgBr) is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of HgBr?
The computed density of the ground-state structure of mercury(I) bromide (HgBr) is 7.34 g/cm³.
How many polymorphs of HgBr are known?
74 structures of HgBr are reported across 4 databases, spanning 16 distinct space groups.
What elements does HgBr contain?
mercury(I) bromide (HgBr) contains Br and Hg (2 elements).
Where does the data for HgBr come from?
HgBr data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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