NbCoSn
NbCoSn is a stable semiconducting half-Heusler alloy primarily investigated for its thermoelectric properties.
About NbCoSn
NbCoSn is a semiconducting intermetallic compound belonging to the half-Heusler family. As a thermodynamically stable phase located on the convex hull, it represents a structurally robust candidate for advanced electronic and energy-related applications.
Its electronic properties make it a subject of interest for thermoelectric energy conversion, where efficient heat-to-electricity transformation is required. The material is characterized by its well-defined crystalline arrangement, which is essential for tuning transport properties in solid-state devices.
Key Properties
Cross-validated computational properties for NbCoSn, 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 NbCoSn. 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 NbCoSn, 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. |
|---|---|---|---|---|---|
| — | — | 1.13 | 0.0000 | -0.360 | — |
| F-43m (No. 216) | cubic | 1.06 | 0.0000 | -0.333 | — |
| F-43m (No. 216) | cubic | 0.97 | 0.0000 | -7.395 | 8.56 |
| — | — | 0.00 | 0.1502 | -0.210 | — |
| — | — | 0.00 | 0.2271 | -0.133 | — |
| — | — | 0.00 | 0.2271 | -0.133 | — |
| — | — | 0.00 | 0.2504 | -0.110 | — |
| — | — | 0.00 | 0.2649 | -0.095 | — |
| — | — | 0.00 | 0.3269 | -0.033 | — |
| — | — | 0.00 | 0.3688 | 0.009 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.8486 | 0.516 | — |
| — | — | 0.00 | 0.8687 | 0.509 | — |
Applications
Where NbCoSn is used.
Frequently Asked Questions
Common questions about NbCoSn, answered from cross-validated data.
What is NbCoSn?
NbCoSn is a stable semiconducting half-Heusler alloy primarily investigated for its thermoelectric properties.
What is NbCoSn used for?
What is the band gap of NbCoSn?
Is NbCoSn a metal, semiconductor, or insulator?
Is NbCoSn thermodynamically stable?
What is the crystal structure of NbCoSn?
How many polymorphs of NbCoSn are known?
What elements does NbCoSn contain?
Where does the data for NbCoSn come from?
How It Compares
Within the half-heusler thermoelectrics class.
Within the diverse group of half-Heusler thermoelectrics, NbCoSn shares structural characteristics with well-known members like ZrNiSn and HfNiSn. While those titanium- and zirconium-based compounds are often studied for their optimized power factors, NbCoSn provides a distinct elemental combination that offers researchers a different pathway for manipulating carrier concentration and thermal conductivity in the search for efficient thermoelectric materials.
Related Compounds
Other Half-Heusler Thermoelectrics 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze NbCoSn in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →