LiS2Ta
LiS2Ta is a stable semiconducting ternary sulfide compound composed of lithium, sulfur, and tantalum.
About LiS2Ta
LiS2Ta is a ternary lithium tantalum sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of lithium, sulfur, and tantalum atoms. Its stability and electronic profile make it an intriguing subject for fundamental research into complex chalcogenide materials. The compound is characterized by a well-defined structural framework that has been documented across multiple databases.
Key Properties
Cross-validated computational properties for LiS2Ta, 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 LiS2Ta, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.85 | 0.0000 | -7.036 | 6.69 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0211 | -7.500 | 5.81 |
| Pna21 (No. 33) | — | — | — | — | — |
| — | — | — | — | — | 6.19 |
Applications
Where LiS2Ta is used.
Frequently Asked Questions
Common questions about LiS2Ta, answered from cross-validated data.
What is LiS2Ta?
LiS2Ta is a stable semiconducting ternary sulfide compound composed of lithium, sulfur, and tantalum.
What is LiS2Ta used for?
What is the band gap of LiS2Ta?
Is LiS2Ta a metal, semiconductor, or insulator?
Is LiS2Ta thermodynamically stable?
What is the crystal structure of LiS2Ta?
What is the density of LiS2Ta?
How many polymorphs of LiS2Ta are known?
What elements does LiS2Ta contain?
Where does the data for LiS2Ta come from?
How It Compares
As a unique ternary sulfide, LiS2Ta serves as a representative example of stable lithium-based chalcogenide systems. It occupies a distinct position in materials space, providing a baseline for understanding how the integration of tantalum into sulfur-rich lattices influences semiconducting properties.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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