Li1Se2Y1
Li1Se2Y1 is a thermodynamically stable semiconducting compound containing lithium, selenium, and yttrium.
About Li1Se2Y1
Li1Se2Y1 is a complex ternary compound composed of lithium, selenium, and yttrium. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement that is of significant interest for fundamental materials research. Its electronic character as a semiconductor suggests potential utility in optoelectronic or specialized electronic device architectures. The material has been identified across multiple structural configurations, highlighting its versatility in solid-state chemistry. By balancing these specific elemental components, Li1Se2Y1 offers a unique platform for investigating the interplay between chalcogenide frameworks and alkali-metal integration.
Key Properties
Cross-validated computational properties for Li1Se2Y1, 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 Li1Se2Y1, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.52 | 0.0000 | -14.799 | 4.58 |
| I41/amd (No. 141) | tetragonal | 1.66 | 0.0150 | -14.784 | 4.53 |
| P4/mmm (No. 123) | tetragonal | 0.19 | 0.0840 | -14.715 | 4.51 |
| Cmmm (No. 65) | orthorhombic | 0.06 | 2.4546 | -14.352 | 0.24 |
| R-3m (No. 166) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Li1Se2Y1 is used.
Frequently Asked Questions
Common questions about Li1Se2Y1, answered from cross-validated data.
What is Li1Se2Y1?
Li1Se2Y1 is a thermodynamically stable semiconducting compound containing lithium, selenium, and yttrium.
What is Li1Se2Y1 used for?
What is the band gap of Li1Se2Y1?
Is Li1Se2Y1 a metal, semiconductor, or insulator?
Is Li1Se2Y1 thermodynamically stable?
What is the crystal structure of Li1Se2Y1?
What is the density of Li1Se2Y1?
How many polymorphs of Li1Se2Y1 are known?
What elements does Li1Se2Y1 contain?
Where does the data for Li1Se2Y1 come from?
How It Compares
As a distinct ternary chalcogenide, Li1Se2Y1 occupies a unique position in materials science, serving as a stable reference point for exploring complex lithium-yttrium-selenium systems. Without direct structural analogs in its immediate class, it stands as a primary candidate for understanding how specific stoichiometry influences semiconducting behavior in multi-elemental frameworks.
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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