Hg2Tl1Y1
This is a complex intermetallic compound composed of mercury, thallium, and yttrium. It is primarily studied in materials science research for its structural properties and potential electronic characteristics.
HgTlY
Overview
Key Properties
Cross-validated computational properties for Hg2Tl1Y1, 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.
0.08 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.
1.554 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
2 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hg2Tl1Y1, 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 | 0.08 | 1.5537 | -41.877 | 0.83 |
| Cmmm (No. 65) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Uses
Applications
Where Hg2Tl1Y1 is used.
Materials science researchSolid-state physics studies
Reference
Frequently Asked Questions
Common questions about Hg2Tl1Y1, answered from cross-validated data.
What is Hg2Tl1Y1?
This is a complex intermetallic compound composed of mercury, thallium, and yttrium. It is primarily studied in materials science research for its structural properties and potential electronic characteristics.
More questions
What is Hg2Tl1Y1 used for?
Hg2Tl1Y1 is used in materials science research and solid-state physics studies.
What is the band gap of Hg2Tl1Y1?
Hg2Tl1Y1 has a DFT-computed band gap of 0.08 eV across 26 reported structures.
Is Hg2Tl1Y1 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Hg2Tl1Y1 thermodynamically stable?
Hg2Tl1Y1 has a lowest energy above hull of 1.554 eV/atom (above hull).
What is the crystal structure of Hg2Tl1Y1?
The lowest-energy reported polymorph of Hg2Tl1Y1 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Hg2Tl1Y1?
The computed density of the ground-state structure of Hg2Tl1Y1 is 0.83 g/cm³.
How many polymorphs of Hg2Tl1Y1 are known?
26 structures of Hg2Tl1Y1 are reported across 2 databases, spanning 16 distinct space groups.
What elements does Hg2Tl1Y1 contain?
Hg2Tl1Y1 contains Hg, Tl, and Y (3 elements).
Where does the data for Hg2Tl1Y1 come from?
Hg2Tl1Y1 data is cross-referenced from materials_project, aflow.
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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