FeSb2
FeSb2 is a thermodynamically stable, metallic iron-antimony compound often studied within the context of skutterudite-related thermoelectric materials.
About FeSb2
FeSb2 is a thermodynamically stable intermetallic compound that crystallizes in a structure closely related to the skutterudite family. As a metallic phase, it exhibits distinct electronic properties that differentiate it from the more insulating or semiconducting members of its structural class, making it a subject of significant interest in condensed matter physics.
Its structural integrity and presence on the convex hull suggest high stability, which is a critical factor for materials intended for long-term functional applications. Researchers study this compound to understand the interplay between its electronic configuration and its potential for energy conversion, particularly in the context of thermoelectric material design.
Key Properties
Cross-validated computational properties for FeSb2, aggregated across 6 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 FeSb2. 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 FeSb2, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0000 | -5.732 | 7.94 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0000 | -0.017 | — |
| — | — | 0.00 | 0.0000 | -0.036 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0001 | -0.017 | — |
| — | — | 0.00 | 0.0002 | -0.036 | — |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.1915 | -5.541 | 8.24 |
| — | — | 0.00 | 0.2089 | 0.173 | — |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.2295 | 0.212 | — |
| — | — | 0.83 | 0.5603 | 0.525 | — |
| — | — | 0.00 | 1.1317 | 1.096 | — |
| Pnnm (No. 58) | orthorhombic | — | — | — | 8.15 |
| Pnn2 (No. 34) | orthorhombic | — | — | — | 8.15 |
Applications
Where FeSb2 is used.
Frequently Asked Questions
Common questions about FeSb2, answered from cross-validated data.
What is FeSb2?
FeSb2 is a thermodynamically stable, metallic iron-antimony compound often studied within the context of skutterudite-related thermoelectric materials.
What is FeSb2 used for?
What is the band gap of FeSb2?
Is FeSb2 a metal, semiconductor, or insulator?
Is FeSb2 thermodynamically stable?
What is the crystal structure of FeSb2?
What is the density of FeSb2?
How many polymorphs of FeSb2 are known?
What elements does FeSb2 contain?
Where does the data for FeSb2 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader family of pnictides and related skutterudite-type phases, FeSb2 stands out due to its metallic nature compared to the more commonly semiconducting phosphides like FeP2 or CoP2. While many of its siblings are investigated primarily for their optimized carrier transport, FeSb2 provides a unique metallic baseline that helps researchers map the transition of physical properties across the iron-group pnictide series.
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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