LiPrS2
LiPrS2 is a metastable semiconducting ternary sulfide composed of lithium, praseodymium, and sulfur.
About LiPrS2
LiPrS2 is a ternary sulfide compound characterized by its semiconducting electronic nature. As a metastable material, it represents a complex structural arrangement of lithium, praseodymium, and sulfur, offering unique pathways for solid-state chemistry exploration.
Its existence across multiple reported structures highlights its significance in fundamental materials science. Researchers study this compound to understand the interplay between rare-earth elements and chalcogenide frameworks in building functional electronic systems.
Key Properties
Cross-validated computational properties for LiPrS2, 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 LiPrS2. 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 LiPrS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.86 | 0.0275 | -1.910 | — |
| Cc (No. 9) | monoclinic | 1.89 | 0.0342 | -5.743 | 3.80 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0348 | -5.742 | 3.81 |
| I41/amd (No. 141) | tetragonal | 1.85 | 0.0389 | -1.932 | — |
| P1 (No. 1) | triclinic | 1.89 | 0.0410 | -5.736 | 3.80 |
| Imma (No. 74) | orthorhombic | 1.93 | 0.0636 | -1.907 | — |
| P4/mmm (No. 123) | tetragonal | 0.26 | 0.0908 | -5.686 | 3.81 |
| P4/mmm (No. 123) | tetragonal | 0.27 | 0.0949 | -1.876 | — |
Applications
Where LiPrS2 is used.
Frequently Asked Questions
Common questions about LiPrS2, answered from cross-validated data.
What is LiPrS2?
LiPrS2 is a metastable semiconducting ternary sulfide composed of lithium, praseodymium, and sulfur.
What is LiPrS2 used for?
What is the band gap of LiPrS2?
Is LiPrS2 a metal, semiconductor, or insulator?
Is LiPrS2 thermodynamically stable?
What is the crystal structure of LiPrS2?
What is the density of LiPrS2?
How many polymorphs of LiPrS2 are known?
What elements does LiPrS2 contain?
Where does the data for LiPrS2 come from?
How It Compares
As a unique ternary sulfide, LiPrS2 serves as a specialized example of lithium-based chalcogenides. It occupies a distinct niche in materials research, where its metastable nature provides a platform for investigating phase stability and structural transitions in complex sulfide systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
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