Nb2Se9
Nb2Se9 is a thermodynamically stable, semiconducting transition-metal chalcogenide used primarily in advanced materials research.
About Nb2Se9
Nb2Se9 is a distinct transition-metal chalcogenide that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within its chemical family, making it a subject of interest for fundamental materials science studies.
Its unique stoichiometry allows for specialized behavior compared to more common dichalcogenide counterparts. The material is primarily utilized in research contexts where its specific electronic character and structural stability are leveraged to explore novel optoelectronic and sensing phenomena.
Key Properties
Cross-validated computational properties for Nb2Se9, 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 Nb2Se9. 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 Nb2Se9, 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. |
|---|---|---|---|---|---|
| — | — | 0.79 | 0.0000 | -0.516 | — |
| P-1 (No. 2) | triclinic | 0.77 | 0.0000 | -16.788 | 4.85 |
| P-1 (No. 2) | triclinic | 0.67 | 0.0102 | -0.490 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.68 |
| P-1 (No. 2) | triclinic | — | — | — | 4.62 |
| P-1 (No. 2) | triclinic | — | — | — | 4.76 |
Applications
Where Nb2Se9 is used.
Frequently Asked Questions
Common questions about Nb2Se9, answered from cross-validated data.
What is Nb2Se9?
Nb2Se9 is a thermodynamically stable, semiconducting transition-metal chalcogenide used primarily in advanced materials research.
What is Nb2Se9 used for?
What is the band gap of Nb2Se9?
Is Nb2Se9 a metal, semiconductor, or insulator?
Is Nb2Se9 thermodynamically stable?
What is the crystal structure of Nb2Se9?
What is the density of Nb2Se9?
How many polymorphs of Nb2Se9 are known?
What elements does Nb2Se9 contain?
Where does the data for Nb2Se9 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the widely studied dichalcogenides such as MoSe2 and MoS2, which typically form layered structures, Nb2Se9 features a higher selenium-to-metal ratio that influences its bonding environment and electronic response. While MoSe2 is a standard benchmark for two-dimensional semiconductor research, Nb2Se9 occupies a niche role as a more complex, selenium-rich phase that offers researchers a different structural template for exploring transition-metal chalcogenide chemistry.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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