FeSb
FeSb is a metastable, metallic iron-antimony compound studied for its structural complexity and electronic properties within the pnictide family.
About FeSb
FeSb is a metallic compound categorized within the broader family of skutterudite-related materials. As a metastable phase, it represents a complex structural arrangement of iron and antimony that challenges conventional synthesis pathways, making it a subject of significant interest for researchers studying phase stability and electronic behavior in binary pnictides. Its metallic nature distinguishes it from the semiconducting members often sought for thermoelectric applications, providing a unique baseline for understanding electron transport in this structural class. The compound's existence across numerous reported structures highlights the structural diversity inherent in iron-antimony systems, offering a rich landscape for investigating how atomic coordination influences material properties. While its metastability requires precise control during fabrication, it remains a critical reference point for mapping the electronic landscape of iron-based pnictides.
Key Properties
Cross-validated computational properties for FeSb, 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 FeSb. 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 FeSb, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0361 | 0.009 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0404 | -6.376 | 8.42 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0500 | 0.036 | — |
| — | — | 0.00 | 0.0804 | 0.054 | — |
| — | — | 0.00 | 0.0996 | 0.073 | — |
| — | — | 0.00 | 0.1032 | 0.076 | — |
| — | — | 0.00 | 0.3120 | 0.285 | — |
| — | — | 0.00 | 0.3723 | 0.345 | — |
| — | — | 0.00 | 0.3797 | 0.353 | — |
| — | — | 0.00 | 0.3797 | 0.353 | — |
| — | — | 0.00 | 0.3808 | 0.354 | — |
| — | — | 0.00 | 0.4444 | 0.418 | — |
Applications
Where FeSb is used.
Frequently Asked Questions
Common questions about FeSb, answered from cross-validated data.
What is FeSb?
FeSb is a metastable, metallic iron-antimony compound studied for its structural complexity and electronic properties within the pnictide family.
What is FeSb used for?
What is the band gap of FeSb?
Is FeSb a metal, semiconductor, or insulator?
Is FeSb thermodynamically stable?
How many polymorphs of FeSb are known?
What elements does FeSb contain?
Where does the data for FeSb come from?
How It Compares
Within the skutterudite thermoelectrics class.
Unlike the semiconducting members of the pnictide family such as FeP2 or CoP2, FeSb exhibits a distinct metallic character that sets it apart in terms of electronic transport. While many of its siblings like NiP2 or As2Ir are investigated for their optimized thermoelectric performance, FeSb serves as a fundamental metallic counterpart that helps define the structural and electronic boundaries within this diverse group of compounds.
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.
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