La2S3
lanthanum sulfide · lanthanum sesquisulfide
Lanthanum sulfide is a stable semiconducting material composed of lanthanum and sulfur that is widely studied for its diverse structural phases.
About lanthanum sulfide
Lanthanum sulfide is a robust, thermodynamically stable compound that crystallizes in a variety of structural arrangements. As a semiconducting material, it serves as a foundational building block for specialized electronic and optoelectronic components where stable sulfide chemistry is required.
Its significance lies in its ability to maintain structural integrity under diverse conditions, making it a subject of extensive investigation across multiple databases. Researchers utilize this compound to explore the intersection of rare-earth chemistry and semiconductor physics for next-generation device development.
Key Properties
Cross-validated computational properties for lanthanum sulfide, aggregated across 5 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 La2S3. 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 La2S3, 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. |
|---|---|---|---|---|---|
| — | — | 1.17 | 0.0000 | -2.371 | — |
| Pnma (No. 62) | orthorhombic | 1.04 | 0.0000 | -19.227 | 4.93 |
| I-42d (No. 122) | tetragonal | 1.92 | 0.0197 | -19.207 | 4.92 |
| — | — | 2.85 | 0.0558 | -2.315 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.59 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.92 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.72 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.94 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.92 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.82 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.61 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.94 |
Applications
Where lanthanum sulfide is used.
Frequently Asked Questions
Common questions about lanthanum sulfide, answered from cross-validated data.
What is La2S3?
Lanthanum sulfide is a stable semiconducting material composed of lanthanum and sulfur that is widely studied for its diverse structural phases.
What is La2S3 used for?
What is the band gap of La2S3?
Is La2S3 a metal, semiconductor, or insulator?
Is La2S3 thermodynamically stable?
What is the crystal structure of La2S3?
What is the density of La2S3?
How many polymorphs of La2S3 are known?
What elements does La2S3 contain?
Where does the data for La2S3 come from?
How It Compares
As a stable binary sulfide, La2S3 represents a key reference point for lanthanum-based chalcogenides. It occupies a prominent position in materials research due to its structural versatility and reliable semiconducting behavior, serving as a primary model for studying the electronic properties of rare-earth sulfides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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