Hg2BrN
This inorganic compound is a mercury-based salt containing nitrogen and bromine. It is primarily studied in the context of fundamental chemical research and solid-state materials science.
BrHgN
Overview
Key Properties
Cross-validated computational properties for Hg2BrN, 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.
0.70 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.
0.350 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hg2BrN, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.70 | 0.3503 | -2.643 | 7.17 |
| P63/mmc (No. 194) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.83 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 13.43 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.66 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 9.94 |
| C2/m (No. 12) | Monoclinic | — | — | — | 14.76 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.71 |
Uses
Applications
Where Hg2BrN is used.
Chemical researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about Hg2BrN, answered from cross-validated data.
What is Hg2BrN?
This inorganic compound is a mercury-based salt containing nitrogen and bromine. It is primarily studied in the context of fundamental chemical research and solid-state materials science.
More questions
What is Hg2BrN used for?
Hg2BrN is used in chemical research and materials science studies.
What is the band gap of Hg2BrN?
Hg2BrN has a DFT-computed band gap of 0.70 eV across 8 reported structures.
Is Hg2BrN a metal, semiconductor, or insulator?
With a band gap up to 0.70 eV it is a semiconductor.
Is Hg2BrN thermodynamically stable?
Hg2BrN has a lowest energy above hull of 0.350 eV/atom (above hull).
What is the crystal structure of Hg2BrN?
The lowest-energy reported polymorph of Hg2BrN is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Hg2BrN?
The computed density of the ground-state structure of Hg2BrN is 7.17 g/cm³.
How many polymorphs of Hg2BrN are known?
8 structures of Hg2BrN are reported across 3 databases, spanning 4 distinct space groups.
What elements does Hg2BrN contain?
Hg2BrN contains Br, Hg, and N (3 elements).
Where does the data for Hg2BrN come from?
Hg2BrN data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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