Nb3S5
Nb3S5 is a thermodynamically stable, semimetallic transition-metal dichalcogenide used in fundamental materials research.
About Nb3S5
Nb3S5 is a distinct member of the transition-metal dichalcogenide family, characterized by its near-zero-gap electronic structure. Its position on the convex hull confirms it is a thermodynamically stable phase, making it a reliable subject for structural and electronic investigations.
This material is primarily utilized in academic and industrial research focused on low-dimensional physics and next-generation electronic devices. Its unique electronic character allows it to bridge the gap between traditional semiconductors and metallic conductors, providing a versatile platform for exploring charge transport phenomena.
Key Properties
Cross-validated computational properties for Nb3S5, aggregated across 3 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 Nb3S5. 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 Nb3S5, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.06 | 0.0000 | -1.212 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -7.794 | 4.90 |
| P1 (No. 1) | triclinic | 0.00 | 0.0005 | -7.794 | 4.90 |
| P1 (No. 1) | triclinic | — | — | — | 4.90 |
| P1 (No. 1) | triclinic | — | — | — | 4.91 |
| P1 (No. 1) | triclinic | — | — | — | 4.94 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.16 |
| P1 (No. 1) | triclinic | — | — | — | 4.90 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.74 |
| P1 (No. 1) | triclinic | — | — | — | 4.91 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.38 |
| P1 (No. 1) | triclinic | — | — | — | 4.88 |
Applications
Where Nb3S5 is used.
Frequently Asked Questions
Common questions about Nb3S5, answered from cross-validated data.
What is Nb3S5?
Nb3S5 is a thermodynamically stable, semimetallic transition-metal dichalcogenide used in fundamental materials research.
What is Nb3S5 used for?
What is the band gap of Nb3S5?
Is Nb3S5 a metal, semiconductor, or insulator?
Is Nb3S5 thermodynamically stable?
What is the crystal structure of Nb3S5?
How many polymorphs of Nb3S5 are known?
What elements does Nb3S5 contain?
Where does the data for Nb3S5 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the widely studied semiconducting dichalcogenides such as MoS2 or MoSe2, which are prized for their distinct band gaps, Nb3S5 functions as a semimetallic material. Its structural complexity and stability distinguish it from the more common layered transition-metal dichalcogenides, positioning it as a specialized candidate for applications where metallic-like conductivity within a layered framework is required.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
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)
- 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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