Nd2S3
neodymium sesquisulfide · neodymium(III) sulfide
Nd2S3 is a thermodynamically stable semiconducting compound composed of neodymium and sulfur.
About neodymium sesquisulfide
Neodymium sesquisulfide is a thermodynamically stable binary chalcogenide that exists on the convex hull, indicating robust structural integrity. As a semiconducting material, it possesses electronic properties that make it a subject of interest for researchers investigating rare-earth sulfides.
Its structural versatility is highlighted by multiple reported configurations across various databases. This diversity in atomic arrangement allows for nuanced tuning of its physical characteristics, positioning it as a significant candidate for specialized electronic and optical applications.
Key Properties
Cross-validated computational properties for neodymium sesquisulfide, aggregated across 4 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 Nd2S3. 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 Nd2S3, 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. |
|---|---|---|---|---|---|
| — | — | 0.84 | 0.0000 | -2.240 | — |
| Pnma (No. 62) | orthorhombic | 0.79 | 0.0000 | -2.247 | — |
| Pnma (No. 62) | orthorhombic | 0.76 | 0.0000 | -18.964 | 5.35 |
| I-42d (No. 122) | tetragonal | 1.79 | 0.0195 | -18.945 | 5.37 |
| — | — | 1.16 | 0.0268 | -2.213 | — |
| — | — | 2.62 | 0.0542 | -2.185 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.50 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.29 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.11 |
Applications
Where neodymium sesquisulfide is used.
Frequently Asked Questions
Common questions about neodymium sesquisulfide, answered from cross-validated data.
What is Nd2S3?
Nd2S3 is a thermodynamically stable semiconducting compound composed of neodymium and sulfur.
What is Nd2S3 used for?
What is the band gap of Nd2S3?
Is Nd2S3 a metal, semiconductor, or insulator?
Is Nd2S3 thermodynamically stable?
What is the crystal structure of Nd2S3?
How many polymorphs of Nd2S3 are known?
What elements does Nd2S3 contain?
Where does the data for Nd2S3 come from?
How It Compares
As a stable binary sulfide, Nd2S3 serves as a foundational example of rare-earth chalcogenide behavior. It represents a key reference point for understanding the electronic and structural trends within the broader family of lanthanide sulfides, where its stability and semiconducting nature define its utility in material design.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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