As4Hg4S12Tl4
As4Hg4S12Tl4 is a complex, semiconducting quaternary chalcogenide compound that is considered thermodynamically stable and potentially synthesizable.
About As4Hg4S12Tl4
As4Hg4S12Tl4 is a complex quaternary chalcogenide composed of arsenic, mercury, sulfur, and thallium. It exhibits semiconducting electronic behavior, positioning it as an interesting candidate for specialized optoelectronic or sensing applications where specific electronic properties are required.
This material is classified as near-hull, indicating that it is thermodynamically stable and likely synthesizable under controlled laboratory conditions. Its structural complexity and the presence of heavy elements suggest a unique coordination environment that warrants further investigation for potential functional applications.
Key Properties
Cross-validated computational properties for As4Hg4S12Tl4, 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 As4Hg4S12Tl4, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 1.58 | 0.0058 | -3.754 | 5.83 |
| I-42m (No. 121) | tetragonal | 0.19 | 0.0943 | -3.666 | 5.29 |
| I-42m (No. 121) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.59 |
Applications
Where As4Hg4S12Tl4 is used.
Frequently Asked Questions
Common questions about As4Hg4S12Tl4, answered from cross-validated data.
What is As4Hg4S12Tl4?
As4Hg4S12Tl4 is a complex, semiconducting quaternary chalcogenide compound that is considered thermodynamically stable and potentially synthesizable.
What is As4Hg4S12Tl4 used for?
What is the band gap of As4Hg4S12Tl4?
Is As4Hg4S12Tl4 a metal, semiconductor, or insulator?
Is As4Hg4S12Tl4 thermodynamically stable?
What is the crystal structure of As4Hg4S12Tl4?
What is the density of As4Hg4S12Tl4?
How many polymorphs of As4Hg4S12Tl4 are known?
What elements does As4Hg4S12Tl4 contain?
Where does the data for As4Hg4S12Tl4 come from?
How It Compares
As a unique quaternary compound, As4Hg4S12Tl4 represents a specialized niche in materials science. Without direct structural siblings in this specific class, it stands as a distinct example of how combining heavy metal cations with chalcogenide frameworks can produce stable, semiconducting architectures that deviate from simpler binary or ternary systems.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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