NdS2
NdS2 is a thermodynamically stable, semiconducting neodymium sulfide compound characterized by its structural diversity and potential for advanced material research.
About NdS2
NdS2 is a thermodynamically stable neodymium sulfide that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers unique electronic properties that make it a subject of interest for researchers studying rare-earth chalcogenides. Its stability suggests potential for integration into various solid-state systems where reliable performance is required. With numerous reported structures across multiple databases, it stands as a well-documented compound within its chemical family. This material is primarily utilized in fundamental research to better understand the electronic behavior of lanthanide-based semiconductors and their potential for future electronic or optical applications.
Key Properties
Cross-validated computational properties for NdS2, 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 NdS2. 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 NdS2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.50 | 0.0000 | -1.926 | — |
| — | — | 0.49 | 0.0000 | -1.937 | — |
| P21/c (No. 14) | monoclinic | 0.34 | 0.0000 | -17.178 | 5.21 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0619 | -1.864 | — |
| — | — | 0.00 | 0.0745 | -1.862 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0776 | -17.100 | 5.32 |
| — | — | 0.00 | 0.3401 | -1.597 | — |
| — | — | 0.00 | 1.5217 | -0.415 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 1.5272 | -15.651 | 5.58 |
| Fd-3m (No. 227) | cubic | 0.00 | 1.5480 | -0.378 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.32 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.60 |
Applications
Where NdS2 is used.
Frequently Asked Questions
Common questions about NdS2, answered from cross-validated data.
What is NdS2?
NdS2 is a thermodynamically stable, semiconducting neodymium sulfide compound characterized by its structural diversity and potential for advanced material research.
What is NdS2 used for?
What is the band gap of NdS2?
Is NdS2 a metal, semiconductor, or insulator?
Is NdS2 thermodynamically stable?
What is the crystal structure of NdS2?
What is the density of NdS2?
How many polymorphs of NdS2 are known?
What elements does NdS2 contain?
Where does the data for NdS2 come from?
How It Compares
As a stable member of the neodymium sulfide family, NdS2 serves as a foundational reference point for understanding the structural diversity of rare-earth chalcogenides. Its presence on the convex hull highlights its thermodynamic favorability, distinguishing it as a reliable candidate for experimental study compared to less stable, metastable phases within the broader class of rare-earth binary compounds.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
Analyze NdS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →