Hg2P2S6
Hg2P2S6 is a stable, semiconducting ternary compound containing mercury, phosphorus, and sulfur.
About Hg2P2S6
Hg2P2S6 is a complex ternary chalcogenide that exists as a thermodynamically stable phase. Its electronic character as a semiconductor makes it an intriguing candidate for specialized optoelectronic and sensing applications where material stability is a primary requirement. The compound is characterized by a well-defined structural arrangement that persists across multiple reported configurations. Its unique composition of mercury, phosphorus, and sulfur allows it to occupy a distinct niche in solid-state chemistry.
Key Properties
Cross-validated computational properties for Hg2P2S6, 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 Hg2P2S6, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.75 | 0.0000 | -4.113 | 4.60 |
| — | — | — | — | — | 2.77 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Hg2P2S6 is used.
Frequently Asked Questions
Common questions about Hg2P2S6, answered from cross-validated data.
What is Hg2P2S6?
Hg2P2S6 is a stable, semiconducting ternary compound containing mercury, phosphorus, and sulfur.
What is Hg2P2S6 used for?
What is the band gap of Hg2P2S6?
Is Hg2P2S6 a metal, semiconductor, or insulator?
Is Hg2P2S6 thermodynamically stable?
What is the crystal structure of Hg2P2S6?
What is the density of Hg2P2S6?
How many polymorphs of Hg2P2S6 are known?
What elements does Hg2P2S6 contain?
Where does the data for Hg2P2S6 come from?
How It Compares
As a standalone member of its specific chemical system, Hg2P2S6 serves as a fundamental reference point for understanding the interplay between heavy metal cations and chalcophosphate frameworks. Its position on the convex hull highlights its robust nature compared to metastable phases that may appear in the same chemical space.
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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