Nb2Se
Nb2Se is a thermodynamically stable, metallic transition-metal dichalcogenide used primarily in materials science research.
About Nb2Se
Nb2Se is a metallic transition-metal dichalcogenide that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its electronic character distinguishes it from many semiconducting counterparts in the same family, making it a subject of interest for fundamental studies in condensed matter physics.
With extensive structural data available across multiple databases, this compound serves as a critical reference point for understanding the phase space of niobium-based chalcogenides. Its stability and metallic nature suggest potential utility in applications requiring conductive, durable inorganic frameworks.
Key Properties
Cross-validated computational properties for Nb2Se, 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 Nb2Se. 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 Nb2Se, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.522 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -0.525 | — |
| — | — | 0.00 | 0.7555 | 0.233 | — |
| — | — | 0.00 | 0.9560 | 0.434 | — |
| — | — | 0.00 | 2.7716 | 2.249 | — |
| P1 (No. 1) | triclinic | — | — | — | 9.35 |
| P-1 (No. 2) | triclinic | — | — | — | 5.48 |
| P1 (No. 1) | triclinic | — | — | — | 6.41 |
| P1 (No. 1) | triclinic | — | — | — | 5.65 |
| P1 (No. 1) | triclinic | — | — | — | 4.80 |
| P1 (No. 1) | triclinic | — | — | — | 8.01 |
| P1 (No. 1) | triclinic | — | — | — | 10.11 |
Applications
Where Nb2Se is used.
Frequently Asked Questions
Common questions about Nb2Se, answered from cross-validated data.
What is Nb2Se?
Nb2Se is a thermodynamically stable, metallic transition-metal dichalcogenide used primarily in materials science research.
What is Nb2Se used for?
What is the band gap of Nb2Se?
Is Nb2Se a metal, semiconductor, or insulator?
Is Nb2Se thermodynamically stable?
What is the crystal structure of Nb2Se?
How many polymorphs of Nb2Se are known?
What elements does Nb2Se contain?
Where does the data for Nb2Se come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the widely utilized semiconducting dichalcogenides such as MoSe2 and MoS2, Nb2Se is characterized by its metallic electronic structure. While many members of this class are explored for their optoelectronic properties, Nb2Se is primarily valued for its metallic conductivity and structural stability, positioning it differently from the insulating or semiconducting variants like ReS2 or Te2W.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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