Li4TiS4
Li4TiS4 is a stable semiconducting lithium-titanium sulfide used in materials research for its potential in electrochemical applications.
About Li4TiS4
Li4TiS4 is a semiconducting ternary sulfide that exists in a thermodynamically stable state on the convex hull. Its structural versatility is highlighted by its presence across multiple databases, reflecting significant interest in its atomic arrangement and potential for solid-state applications. As a stable lithium-bearing sulfide, it represents a compelling candidate for materials scientists investigating ion-conducting frameworks. The compound is primarily studied for its electronic behavior and its role in the broader landscape of lithium-based chalcogenides. Its stability suggests a robust structural foundation that can be leveraged for further experimental investigation in electrochemical systems.
Key Properties
Cross-validated computational properties for Li4TiS4, 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 Li4TiS4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.37 | 0.0000 | -5.112 | 1.99 |
| I-42m (No. 121) | tetragonal | 2.47 | 0.0116 | -5.100 | 1.84 |
| Cmcm (No. 63) | orthorhombic | 2.26 | 0.0250 | -5.087 | 1.93 |
| P21/c (No. 14) | monoclinic | 1.97 | 0.0587 | -5.053 | 2.04 |
| P-43n (No. 218) | cubic | 2.42 | 0.0687 | -5.043 | 2.02 |
| I-42m (No. 121) | — | — | — | — | — |
| I-42m (No. 121) | — | — | — | — | — |
| I-42m (No. 121) | Tetragonal | — | — | — | 1.82 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.93 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.96 |
| I-42m (No. 121) | Tetragonal | — | — | — | 1.81 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.96 |
Applications
Where Li4TiS4 is used.
Frequently Asked Questions
Common questions about Li4TiS4, answered from cross-validated data.
What is Li4TiS4?
Li4TiS4 is a stable semiconducting lithium-titanium sulfide used in materials research for its potential in electrochemical applications.
What is Li4TiS4 used for?
What is the band gap of Li4TiS4?
Is Li4TiS4 a metal, semiconductor, or insulator?
Is Li4TiS4 thermodynamically stable?
What is the crystal structure of Li4TiS4?
What is the density of Li4TiS4?
How many polymorphs of Li4TiS4 are known?
What elements does Li4TiS4 contain?
Where does the data for Li4TiS4 come from?
How It Compares
As a standalone entry in this specific analysis, Li4TiS4 serves as a benchmark for stable semiconducting sulfides. Its thermodynamic stability distinguishes it as a reliable reference point for future studies into the structural diversity of lithium-titanium-sulfur systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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