LuNiSb
LuNiSb is a thermodynamically stable, semiconducting ternary compound studied for its potential in thermoelectric applications.
About LuNiSb
LuNiSb is a semiconducting intermetallic compound belonging to the skutterudite class of materials. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that is of significant interest for fundamental materials research and electronic applications.
Its semiconducting nature makes it a compelling candidate for investigation within thermoelectric energy conversion. By leveraging its specific atomic arrangement, researchers study this compound to understand how electronic and thermal transport can be optimized in complex ternary systems.
Key Properties
Cross-validated computational properties for LuNiSb, 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 LuNiSb. 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 LuNiSb, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.21 | 0.0000 | -26.244 | 9.84 |
| F-43m (No. 216) | cubic | 0.19 | 0.0000 | -0.912 | — |
| — | — | 0.41 | 0.0003 | -0.900 | — |
| — | — | 0.00 | 0.1248 | -0.775 | — |
| — | — | 0.00 | 0.1258 | -0.774 | — |
| — | — | 0.00 | 0.1712 | -0.729 | — |
| — | — | 0.00 | 0.2145 | -0.686 | — |
| — | — | 0.00 | 0.2995 | -0.601 | — |
| — | — | 0.00 | 0.3747 | -0.525 | — |
| — | — | 0.00 | 0.7139 | -0.186 | — |
| — | — | 0.00 | 0.8630 | -0.037 | — |
| F-43m (No. 216) | cubic | — | — | — | 9.81 |
Applications
Where LuNiSb is used.
Frequently Asked Questions
Common questions about LuNiSb, answered from cross-validated data.
What is LuNiSb?
LuNiSb is a thermodynamically stable, semiconducting ternary compound studied for its potential in thermoelectric applications.
What is LuNiSb used for?
What is the band gap of LuNiSb?
Is LuNiSb a metal, semiconductor, or insulator?
Is LuNiSb thermodynamically stable?
What is the crystal structure of LuNiSb?
What is the density of LuNiSb?
How many polymorphs of LuNiSb are known?
What elements does LuNiSb contain?
Where does the data for LuNiSb come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader family of pnictide-based materials like NiP2, FeP2, and CoP2, LuNiSb occupies a distinct niche due to its specific rare-earth inclusion. While many related compounds in this class are explored for their varied magnetic or catalytic properties, LuNiSb is primarily evaluated for its stable semiconducting behavior, which differentiates it from the more metallic or highly reactive phosphide counterparts.
Related Compounds
Other Skutterudite Thermoelectrics 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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