NaNdS2
NaNdS2 is a stable, semiconducting ternary sulfide compound containing sodium, neodymium, and sulfur.
About NaNdS2
NaNdS2 is a ternary sulfide compound composed of sodium, neodymium, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is well-defined within the chemical space of rare-earth chalcogenides. Its electronic character as a semiconductor makes it a subject of interest for researchers investigating the interplay between rare-earth magnetism and semiconducting behavior. The compound is characterized by a high degree of structural diversity, with multiple reported configurations across various databases, indicating a complex landscape of stable atomic arrangements. This structural richness provides a foundation for exploring its potential in specialized electronic or optical applications where stable, rare-earth-doped materials are required.
Key Properties
Cross-validated computational properties for NaNdS2, 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 NaNdS2. 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 NaNdS2, 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. |
|---|---|---|---|---|---|
| — | — | 2.36 | 0.0000 | -1.971 | — |
| R-3m (No. 166) | trigonal | 2.23 | 0.0000 | -1.949 | — |
| R-3m (No. 166) | trigonal | 2.19 | 0.0000 | -14.332 | 3.95 |
| I41/amd (No. 141) | tetragonal | 2.02 | 0.0083 | -14.324 | 3.98 |
| I41/amd (No. 141) | tetragonal | 1.99 | 0.0093 | -1.940 | — |
| P4/mmm (No. 123) | tetragonal | 0.36 | 0.0850 | -1.864 | — |
| P4/mmm (No. 123) | tetragonal | 0.37 | 0.0956 | -14.237 | 4.03 |
| R-3m (No. 166) | trigonal | — | — | — | — |
| Fm-3m (No. 225) | cubic | — | — | — | 3.93 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.06 |
Applications
Where NaNdS2 is used.
Frequently Asked Questions
Common questions about NaNdS2, answered from cross-validated data.
What is NaNdS2?
NaNdS2 is a stable, semiconducting ternary sulfide compound containing sodium, neodymium, and sulfur.
What is NaNdS2 used for?
What is the band gap of NaNdS2?
Is NaNdS2 a metal, semiconductor, or insulator?
Is NaNdS2 thermodynamically stable?
What is the crystal structure of NaNdS2?
What is the density of NaNdS2?
How many polymorphs of NaNdS2 are known?
What elements does NaNdS2 contain?
Where does the data for NaNdS2 come from?
How It Compares
As a unique ternary sulfide, NaNdS2 serves as a foundational example of how alkali metals and rare-earth elements integrate into stable chalcogenide frameworks. While it does not have direct siblings in this specific dataset, it acts as a representative member of the broader class of sodium-rare-earth-sulfur materials, which are valued for their structural stability and potential for tunable electronic properties.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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)
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