HoNiSb
HoNiSb is a stable, semiconducting skutterudite compound utilized in materials research for its potential thermoelectric properties.
About HoNiSb
HoNiSb is a semiconducting intermetallic compound belonging to the skutterudite family. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that is highly significant for materials science research. Its electronic character makes it an intriguing candidate for investigating charge transport phenomena in complex crystalline lattices.
This material is primarily studied for its potential role in thermoelectric energy conversion, where its specific atomic arrangement influences thermal and electrical conductivity. The compound is well-documented in structural databases, reflecting its importance in the broader exploration of rare-earth transition metal pnictides.
Key Properties
Cross-validated computational properties for HoNiSb, 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 HoNiSb. 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 HoNiSb, 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 | 0.29 | 0.0000 | -5.798 | 9.22 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1062 | -5.501 | 9.78 |
| F-43m (No. 216) | Cubic | — | — | — | 9.04 |
| F-43m (No. 216) | Cubic | — | — | — | 9.06 |
| F-43m (No. 216) | Cubic | — | — | — | 9.06 |
| F-43m (No. 216) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.30 |
| No. 0 | unknown | — | — | — | 2.34 |
Applications
Where HoNiSb is used.
Frequently Asked Questions
Common questions about HoNiSb, answered from cross-validated data.
What is HoNiSb?
HoNiSb is a stable, semiconducting skutterudite compound utilized in materials research for its potential thermoelectric properties.
What is HoNiSb used for?
What is the band gap of HoNiSb?
Is HoNiSb a metal, semiconductor, or insulator?
Is HoNiSb thermodynamically stable?
What is the crystal structure of HoNiSb?
What is the density of HoNiSb?
How many polymorphs of HoNiSb are known?
What elements does HoNiSb contain?
Where does the data for HoNiSb come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of pnictide-based materials, HoNiSb stands out for its specific skutterudite-related framework compared to simpler binary phosphides like NiP or FeP. While compounds such as CoP2 or NiP2 often exhibit distinct bonding motifs, HoNiSb leverages the inclusion of holmium to tune its electronic properties, positioning it as a specialized member of this class compared to the more common transition metal pnictides.
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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