Hg1K2Se1
Hg1K2Se1 is a metastable, semiconducting ternary compound containing mercury, potassium, and selenium.
About Hg1K2Se1
Hg1K2Se1 is a ternary compound composed of mercury, potassium, and selenium. As a semiconducting material, it represents a specific arrangement of chalcogenide chemistry that has been documented across multiple structural configurations in computational databases. Its electronic properties suggest potential utility in specialized optoelectronic research where tailored band structures are required. The compound is characterized as being above the thermodynamic hull, indicating that it is a metastable phase under standard conditions. This instability makes it a subject of significant interest for researchers studying synthetic pathways and the stabilization of complex inorganic lattices that do not form readily in equilibrium states.
Key Properties
Cross-validated computational properties for Hg1K2Se1, aggregated across 2 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 Hg1K2Se1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.25 | 0.7597 | -1.687 | 0.47 |
| Imm2 (No. 44) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Hg1K2Se1 is used.
Frequently Asked Questions
Common questions about Hg1K2Se1, answered from cross-validated data.
What is Hg1K2Se1?
Hg1K2Se1 is a metastable, semiconducting ternary compound containing mercury, potassium, and selenium.
What is Hg1K2Se1 used for?
What is the band gap of Hg1K2Se1?
Is Hg1K2Se1 a metal, semiconductor, or insulator?
Is Hg1K2Se1 thermodynamically stable?
What is the crystal structure of Hg1K2Se1?
What is the density of Hg1K2Se1?
How many polymorphs of Hg1K2Se1 are known?
What elements does Hg1K2Se1 contain?
Where does the data for Hg1K2Se1 come from?
How It Compares
As a unique ternary selenide, Hg1K2Se1 serves as a distinct case study within the broader landscape of alkali-metal mercury chalcogenides. Unlike more common, thermodynamically stable binary semiconductors, this compound highlights the structural diversity possible when incorporating highly reactive alkali metals into mercury-based frameworks, providing a valuable data point for predicting the synthesis of exotic metastable materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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