Li1Tl1Y2
Li1Tl1Y2 is a semimetallic ternary inorganic compound composed of lithium, thallium, and yttrium that is considered a candidate for experimental synthesis.
About Li1Tl1Y2
Li1Tl1Y2 is a complex ternary compound composed of lithium, thallium, and yttrium. Its electronic structure exhibits a near-zero-gap character, placing it in the category of semimetallic materials that bridge the gap between conductive and insulating behaviors.
This material is recognized as a near-hull phase, indicating that it is thermodynamically stable enough to be a target for experimental synthesis. Its unique elemental combination makes it a subject of interest for researchers exploring novel inorganic phases with tunable electronic properties.
Key Properties
Cross-validated computational properties for Li1Tl1Y2, 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 Li1Tl1Y2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0178 | -24.350 | 6.22 |
| Immm (No. 71) | orthorhombic | 0.06 | 2.3125 | -22.055 | 0.42 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
Applications
Where Li1Tl1Y2 is used.
Frequently Asked Questions
Common questions about Li1Tl1Y2, answered from cross-validated data.
What is Li1Tl1Y2?
Li1Tl1Y2 is a semimetallic ternary inorganic compound composed of lithium, thallium, and yttrium that is considered a candidate for experimental synthesis.
What is Li1Tl1Y2 used for?
What is the band gap of Li1Tl1Y2?
Is Li1Tl1Y2 a metal, semiconductor, or insulator?
Is Li1Tl1Y2 thermodynamically stable?
What is the crystal structure of Li1Tl1Y2?
What is the density of Li1Tl1Y2?
How many polymorphs of Li1Tl1Y2 are known?
What elements does Li1Tl1Y2 contain?
Where does the data for Li1Tl1Y2 come from?
How It Compares
As a unique ternary phase, Li1Tl1Y2 represents a specialized structural arrangement within its chemical family, serving as a foundational example for how the integration of heavy elements like thallium with lighter alkali and rare-earth metals influences electronic density near the Fermi level.
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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