Hf3Ni3Sb4
Hf3Ni3Sb4 is a thermodynamically stable, semiconducting intermetallic compound primarily investigated for its thermoelectric properties.
About Hf3Ni3Sb4
Hf3Ni3Sb4 is a complex intermetallic compound categorized within the broader family of skutterudite-related thermoelectrics. As a thermodynamically stable phase residing on the convex hull, it exhibits a robust semiconducting electronic character that makes it a subject of interest for solid-state physics research and materials engineering. Its structural integrity and electronic properties suggest potential utility in applications requiring stable semiconductor performance. The compound has been characterized across multiple structural databases, reflecting its significance in the study of ternary pnictides and their derivative phases. Researchers investigate this material to understand how its specific atomic arrangement influences charge carrier transport and thermal conductivity, which are critical parameters for optimizing thermoelectric efficiency.
Key Properties
Cross-validated computational properties for Hf3Ni3Sb4, 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.
Reported Structures
Lowest-energy structures reported for Hf3Ni3Sb4, 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. |
|---|---|---|---|---|---|
| I-43d (No. 220) | cubic | 0.74 | 0.0000 | -7.016 | 10.81 |
| I-43d (No. 220) | — | — | — | — | — |
| I-43d (No. 220) | Cubic | — | — | — | 10.81 |
| I-43d (No. 220) | Cubic | — | — | — | 10.62 |
| I-43d (No. 220) | Cubic | — | — | — | 11.05 |
Applications
Where Hf3Ni3Sb4 is used.
Frequently Asked Questions
Common questions about Hf3Ni3Sb4, answered from cross-validated data.
What is Hf3Ni3Sb4?
Hf3Ni3Sb4 is a thermodynamically stable, semiconducting intermetallic compound primarily investigated for its thermoelectric properties.
What is Hf3Ni3Sb4 used for?
What is the band gap of Hf3Ni3Sb4?
Is Hf3Ni3Sb4 a metal, semiconductor, or insulator?
Is Hf3Ni3Sb4 thermodynamically stable?
What is the crystal structure of Hf3Ni3Sb4?
What is the density of Hf3Ni3Sb4?
How many polymorphs of Hf3Ni3Sb4 are known?
What elements does Hf3Ni3Sb4 contain?
Where does the data for Hf3Ni3Sb4 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of pnictide-based materials, Hf3Ni3Sb4 occupies a distinct niche compared to simpler binary phosphides like NiP or FeP2. While many of its class members, such as CoP2 or NiP2, are frequently explored for their catalytic or magnetic properties, Hf3Ni3Sb4 is specifically valued for its role in the development of complex thermoelectric frameworks where structural stability and semiconducting behavior are paramount.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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