NbS3
Niobium trisulfide
Niobium trisulfide is a thermodynamically stable semiconducting transition-metal dichalcogenide known for its extensive structural diversity.
About Niobium trisulfide
Niobium trisulfide is a semiconducting transition-metal dichalcogenide that occupies a stable position on the thermodynamic convex hull. Its unique electronic character makes it a subject of significant interest for researchers investigating low-dimensional materials and next-generation electronic components. The material is characterized by a high degree of structural diversity, with a vast number of reported configurations across various databases. This structural richness provides a versatile platform for exploring how atomic arrangement influences the physical properties of transition-metal chalcogenides. It is primarily utilized in fundamental materials science research to push the boundaries of semiconductor technology.
Key Properties
Cross-validated computational properties for Niobium trisulfide, 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 NbS3. 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 NbS3, 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. |
|---|---|---|---|---|---|
| — | — | 0.42 | 0.0000 | -0.973 | — |
| P-1 (No. 2) | triclinic | 0.35 | 0.0000 | -0.867 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0000 | -6.778 | 3.98 |
| P-1 (No. 2) | triclinic | 0.40 | 0.0114 | -6.766 | 3.92 |
| — | — | 0.00 | 0.2883 | -0.685 | — |
| — | — | 0.00 | 0.8752 | -0.098 | — |
| — | — | 0.00 | 0.9111 | -0.062 | — |
| — | — | 0.00 | 1.2887 | 0.316 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.84 |
| P1 (No. 1) | triclinic | — | — | — | 3.81 |
| P1 (No. 1) | triclinic | — | — | — | 4.30 |
| P1 (No. 1) | triclinic | — | — | — | 2.49 |
Applications
Where Niobium trisulfide is used.
Frequently Asked Questions
Common questions about Niobium trisulfide, answered from cross-validated data.
What is NbS3?
Niobium trisulfide is a thermodynamically stable semiconducting transition-metal dichalcogenide known for its extensive structural diversity.
What is NbS3 used for?
What is the band gap of NbS3?
Is NbS3 a metal, semiconductor, or insulator?
Is NbS3 thermodynamically stable?
What is the crystal structure of NbS3?
How many polymorphs of NbS3 are known?
What elements does NbS3 contain?
Where does the data for NbS3 come from?
How It Compares
Within the transition-metal dichalcogenides class.
While many transition-metal dichalcogenides like MoS2 and MoSe2 are widely recognized for their layered, two-dimensional nature, NbS3 exhibits distinct structural complexities that set it apart from its more common siblings. Unlike the standard hexagonal lattices found in MoS2, this compound showcases a unique stoichiometry that leads to varied chain-like or complex crystalline motifs, offering a different set of electronic behaviors compared to the more conventional members of the class.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
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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