NbTe
NbTe is a metallic transition-metal dichalcogenide known for its high structural diversity and metastable nature.
About NbTe
NbTe is a transition-metal dichalcogenide characterized by its distinct metallic electronic nature. Unlike many semiconducting counterparts in this family, it exhibits conductive behavior that makes it a subject of interest for fundamental condensed matter research. Its high structural diversity is evidenced by the hundreds of reported configurations found across material databases. As a compound that sits above the thermodynamic hull, it is considered a metastable phase. This instability highlights the intricate synthetic challenges involved in isolating specific structural phases, making it a focal point for studies on phase transitions and structural polymorphism.
Key Properties
Cross-validated computational properties for NbTe, 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 NbTe. 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 NbTe, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2700 | -6.969 | 8.35 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2749 | -0.107 | — |
| — | — | 0.00 | 0.2933 | -0.122 | — |
| — | — | 0.00 | 0.3356 | -0.080 | — |
| — | — | 0.00 | 0.3485 | -0.067 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3648 | -0.017 | — |
| — | — | 0.00 | 0.4377 | 0.022 | — |
| — | — | 0.00 | 0.4708 | 0.055 | — |
| — | — | 0.00 | 0.4839 | 0.068 | — |
| — | — | 0.00 | 0.8040 | 0.389 | — |
| — | — | 0.00 | 0.9340 | 0.519 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.95 |
Applications
Where NbTe is used.
Frequently Asked Questions
Common questions about NbTe, answered from cross-validated data.
What is NbTe?
NbTe is a metallic transition-metal dichalcogenide known for its high structural diversity and metastable nature.
What is NbTe used for?
What is the band gap of NbTe?
Is NbTe a metal, semiconductor, or insulator?
Is NbTe thermodynamically stable?
What is the crystal structure of NbTe?
What is the density of NbTe?
How many polymorphs of NbTe are known?
What elements does NbTe contain?
Where does the data for NbTe come from?
How It Compares
Within the transition-metal dichalcogenides class.
Within the transition-metal dichalcogenide class, NbTe stands apart from widely utilized semiconductors like MoS2 and MoSe2 due to its inherent metallic character. While many members of this group are prized for their optoelectronic properties, NbTe serves as a case study in structural complexity, contrasting with the more stable, layered architectures typically found in its siblings.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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