ErNiSb
ErNiSb is a stable, semiconducting ternary antimonide utilized in thermoelectric research.
About ErNiSb
ErNiSb is a semiconducting member of the skutterudite family, characterized by its robust thermodynamic stability. As a compound residing on the convex hull, it represents a stable phase within the complex landscape of ternary antimonides, offering a reliable structural framework for investigating electronic transport properties.
This material is of significant interest in the field of thermoelectrics, where its specific electronic character is leveraged to optimize heat-to-electricity conversion. Its structural integrity makes it a compelling candidate for researchers aiming to tune carrier concentrations for high-performance energy harvesting devices.
Key Properties
Cross-validated computational properties for ErNiSb, 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 ErNiSb. 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 ErNiSb, 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. |
|---|---|---|---|---|---|
| — | — | 0.40 | 0.0000 | -0.915 | — |
| F-43m (No. 216) | cubic | 0.27 | 0.0000 | -5.793 | 9.38 |
| F-43m (No. 216) | cubic | 0.24 | 0.0000 | -0.927 | — |
| — | — | 0.00 | 0.0671 | -0.847 | — |
| — | — | 0.00 | 0.1061 | -0.809 | — |
| — | — | 0.00 | 0.1219 | -0.793 | — |
| — | — | 3.63 | 0.1220 | -0.793 | — |
| — | — | 0.00 | 0.1698 | -0.745 | — |
| — | — | 0.00 | 0.2066 | -0.708 | — |
| — | — | 0.27 | 0.5926 | -0.322 | — |
| — | — | 0.00 | 0.6745 | -0.240 | — |
| — | — | 0.00 | 0.7179 | -0.197 | — |
Applications
Where ErNiSb is used.
Frequently Asked Questions
Common questions about ErNiSb, answered from cross-validated data.
What is ErNiSb?
ErNiSb is a stable, semiconducting ternary antimonide utilized in thermoelectric research.
What is ErNiSb used for?
What is the band gap of ErNiSb?
Is ErNiSb a metal, semiconductor, or insulator?
Is ErNiSb thermodynamically stable?
What is the crystal structure of ErNiSb?
What is the density of ErNiSb?
How many polymorphs of ErNiSb are known?
What elements does ErNiSb contain?
Where does the data for ErNiSb come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader class of pnictide-based materials, ErNiSb stands out for its specific skutterudite-like behavior compared to binary compounds like FeP or NiP2. While many of its siblings exhibit diverse structural motifs ranging from simple phosphides to complex pnictide frameworks, ErNiSb provides a unique platform for studying the interplay between rare-earth elements and transition metal pnictides in a stable, semiconducting configuration.
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)
- 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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