Br2Hg2I2
Br2Hg2I2 is a semiconducting mercury halide compound that is considered a viable candidate for laboratory synthesis.
About Br2Hg2I2
Br2Hg2I2 is a complex mercury-based halide compound that exhibits semiconducting electronic properties. Its structural framework, characterized by a combination of bromine and iodine ligands, positions it as a unique candidate for fundamental studies in solid-state chemistry.
As a material identified as being near the thermodynamic hull, it is considered a likely target for experimental synthesis. The existence of multiple reported structures across various databases underscores its significance as a subject of ongoing interest for researchers investigating mercury-halide coordination environments.
Key Properties
Cross-validated computational properties for Br2Hg2I2, 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.
Reported Structures
Lowest-energy structures reported for Br2Hg2I2, 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 | 2.36 | 0.0105 | -1.843 | 5.70 |
| — | — | — | — | — | 5.39 |
| Cmc21 (No. 36) | — | — | — | — | — |
| — | — | — | — | — | 5.10 |
| Cmc21 (No. 36) | — | — | — | — | — |
Applications
Where Br2Hg2I2 is used.
Frequently Asked Questions
Common questions about Br2Hg2I2, answered from cross-validated data.
What is Br2Hg2I2?
Br2Hg2I2 is a semiconducting mercury halide compound that is considered a viable candidate for laboratory synthesis.
What is Br2Hg2I2 used for?
What is the band gap of Br2Hg2I2?
Is Br2Hg2I2 a metal, semiconductor, or insulator?
Is Br2Hg2I2 thermodynamically stable?
What is the crystal structure of Br2Hg2I2?
What is the density of Br2Hg2I2?
How many polymorphs of Br2Hg2I2 are known?
What elements does Br2Hg2I2 contain?
Where does the data for Br2Hg2I2 come from?
How It Compares
As a specialized mercury-halide compound, Br2Hg2I2 represents a distinct point in the chemical space of ternary mercury halides. It serves as a valuable case study for understanding how the interplay between different halogen species influences the stability and electronic behavior of complex inorganic lattices.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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