LiZnPS4
LiZnPS4 is a thermodynamically stable, semiconducting sulfide solid electrolyte used in advanced battery research.
About LiZnPS4
LiZnPS4 is a quaternary sulfide solid electrolyte characterized by its semiconducting electronic nature. As a material that resides on the thermodynamic convex hull, it exhibits excellent structural stability, making it a reliable candidate for investigations into ion transport mechanisms within solid-state battery architectures. Its unique composition of lithium, zinc, phosphorus, and sulfur allows for a distinct atomic arrangement that supports stable electrochemical performance. This compound is primarily utilized in the development of advanced energy storage systems where high stability and efficient lithium-ion conductivity are essential requirements for safety and longevity. By maintaining a robust lattice structure, it serves as a foundational material for researchers aiming to overcome the limitations of traditional liquid electrolytes.
Key Properties
Cross-validated computational properties for LiZnPS4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiZnPS4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiZnPS4, 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. |
|---|---|---|---|---|---|
| — | — | 2.94 | 0.0000 | -0.862 | — |
| I-4 (No. 82) | tetragonal | 2.86 | 0.0000 | -0.726 | — |
| I-4 (No. 82) | tetragonal | 2.73 | 0.0000 | -4.537 | 2.50 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.62 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.55 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.59 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.50 |
Applications
Where LiZnPS4 is used.
Frequently Asked Questions
Common questions about LiZnPS4, answered from cross-validated data.
What is LiZnPS4?
LiZnPS4 is a thermodynamically stable, semiconducting sulfide solid electrolyte used in advanced battery research.
What is LiZnPS4 used for?
What is the band gap of LiZnPS4?
Is LiZnPS4 a metal, semiconductor, or insulator?
Is LiZnPS4 thermodynamically stable?
What is the crystal structure of LiZnPS4?
How many polymorphs of LiZnPS4 are known?
What elements does LiZnPS4 contain?
Where does the data for LiZnPS4 come from?
How It Compares
Within the sulfide solid electrolytes class.
Within the diverse group of sulfide solid electrolytes, LiZnPS4 stands out for its thermodynamic stability compared to more complex or metastable structures like Li14P6S22. While many members of this class, such as the indium-containing Ge2In4Li4S6, are engineered for specific conductivity enhancements, LiZnPS4 provides a simpler, highly stable framework that serves as a benchmark for understanding how zinc incorporation influences the electrochemical window and ion mobility in quaternary sulfide systems.
Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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