Hg1Se1Tl2
Hg1Se1Tl2 is a semiconducting ternary compound containing mercury, selenium, and thallium that is typically found in an unstable thermodynamic state.
About Hg1Se1Tl2
Hg1Se1Tl2 is a ternary compound composed of mercury, selenium, and thallium. As a semiconducting material, it represents a complex arrangement of heavy elements that has been documented across various structural configurations in computational databases. Its electronic nature makes it a subject of interest for fundamental studies in materials science. The compound is characterized by its position relative to the thermodynamic ground state, suggesting it is a metastable or unstable phase. This thermodynamic profile indicates that the material may require specific synthesis conditions or stabilization techniques to be realized in practical experimental settings.
Key Properties
Cross-validated computational properties for Hg1Se1Tl2, 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 Hg1Se1Tl2, 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 | 2.45 | 0.3840 | -42.411 | 0.81 |
| C2/m (No. 12) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Hg1Se1Tl2, answered from cross-validated data.
What is Hg1Se1Tl2?
Hg1Se1Tl2 is a semiconducting ternary compound containing mercury, selenium, and thallium that is typically found in an unstable thermodynamic state.
What is the band gap of Hg1Se1Tl2?
Is Hg1Se1Tl2 a metal, semiconductor, or insulator?
Is Hg1Se1Tl2 thermodynamically stable?
What is the crystal structure of Hg1Se1Tl2?
What is the density of Hg1Se1Tl2?
How many polymorphs of Hg1Se1Tl2 are known?
What elements does Hg1Se1Tl2 contain?
Where does the data for Hg1Se1Tl2 come from?
How It Compares
As a unique ternary chalcogenide, Hg1Se1Tl2 serves as an example of the complex phase space occupied by mercury-thallium-selenide systems. Unlike more stable binary counterparts, this compound highlights the challenges in predicting and synthesizing higher-order phases that exist above the thermodynamic hull.
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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