DyNiSb
DyNiSb is a stable, semiconducting intermetallic compound primarily researched for its potential role in thermoelectric energy conversion.
About DyNiSb
DyNiSb is a thermodynamically stable intermetallic compound belonging to the skutterudite class of materials. As a semiconducting phase, it is characterized by its position on the convex hull, indicating robust structural integrity under standard conditions.
This material is of significant interest in the field of solid-state physics and materials science for its potential in thermoelectric applications. Its electronic properties and structural arrangement make it a subject of ongoing investigation for energy conversion technologies.
Key Properties
Cross-validated computational properties for DyNiSb, aggregated across 5 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 DyNiSb. 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 DyNiSb, 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. |
|---|---|---|---|---|---|
| — | — | 0.38 | 0.0000 | -0.916 | — |
| F-43m (No. 216) | cubic | 0.31 | 0.0000 | -5.807 | 9.06 |
| F-43m (No. 216) | cubic | 0.28 | 0.0000 | -0.928 | — |
| — | — | 0.00 | 0.0622 | -0.854 | — |
| — | — | 0.00 | 0.0874 | -0.829 | — |
| — | — | 3.74 | 0.1004 | -0.816 | — |
| — | — | 0.00 | 0.1005 | -0.816 | — |
| — | — | 0.00 | 0.1697 | -0.746 | — |
| — | — | 0.00 | 0.2050 | -0.711 | — |
| — | — | 0.00 | 0.2416 | -0.674 | — |
| — | — | 0.39 | 0.5931 | -0.323 | — |
| — | — | 0.00 | 0.6723 | -0.244 | — |
Applications
Where DyNiSb is used.
Frequently Asked Questions
Common questions about DyNiSb, answered from cross-validated data.
What is DyNiSb?
DyNiSb is a stable, semiconducting intermetallic compound primarily researched for its potential role in thermoelectric energy conversion.
What is DyNiSb used for?
What is the band gap of DyNiSb?
Is DyNiSb a metal, semiconductor, or insulator?
Is DyNiSb thermodynamically stable?
What is the crystal structure of DyNiSb?
What is the density of DyNiSb?
How many polymorphs of DyNiSb are known?
What elements does DyNiSb contain?
Where does the data for DyNiSb come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse family of skutterudite-related compounds, DyNiSb distinguishes itself through its rare-earth composition compared to transition-metal-heavy counterparts like NiP2 or FeP2. While many members of this class focus on pnictide-based frameworks, DyNiSb leverages the unique electronic influence of dysprosium to modify its semiconducting behavior relative to simpler binary phosphides.
Related Compounds
Other Skutterudite 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)
- 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.
- 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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