Fe2Sn
Fe2Sn is a metallic iron-tin intermetallic compound characterized by its structural diversity and metastable nature.
About Fe2Sn
Fe2Sn is a metallic intermetallic compound composed of iron and tin. As a metallic system, it exhibits characteristic electron delocalization, making it a subject of interest for fundamental studies in transition metal-main group alloy behavior.
Despite its status as a metastable phase located above the thermodynamic hull, Fe2Sn is a remarkably well-documented material. Its structural diversity is evidenced by numerous reported configurations across multiple crystallographic databases, highlighting its complex phase landscape.
Key Properties
Cross-validated computational properties for Fe2Sn, 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 Fe2Sn. 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 Fe2Sn, 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 | 0.1487 | 0.111 | — |
| — | — | 0.00 | 0.1511 | 0.113 | — |
| — | — | 0.00 | 0.1950 | 0.157 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2004 | -6.785 | 8.62 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2380 | 0.236 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2380 | 0.236 | — |
| — | — | 0.00 | 0.2947 | 0.257 | — |
| — | — | 0.00 | 1.0511 | 1.013 | — |
| P-1 (No. 2) | triclinic | — | — | — | 9.41 |
| Fmmm (No. 69) | orthorhombic | — | — | — | 8.10 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 9.93 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 7.06 |
Applications
Where Fe2Sn is used.
Frequently Asked Questions
Common questions about Fe2Sn, answered from cross-validated data.
What is Fe2Sn?
Fe2Sn is a metallic iron-tin intermetallic compound characterized by its structural diversity and metastable nature.
What is Fe2Sn used for?
What is the band gap of Fe2Sn?
Is Fe2Sn a metal, semiconductor, or insulator?
Is Fe2Sn thermodynamically stable?
What is the crystal structure of Fe2Sn?
What is the density of Fe2Sn?
How many polymorphs of Fe2Sn are known?
What elements does Fe2Sn contain?
Where does the data for Fe2Sn come from?
How It Compares
As a distinct intermetallic phase, Fe2Sn serves as a representative example of how iron and tin can organize into various metastable configurations. Without direct structural siblings in this specific class, it stands as a unique case study for understanding the synthesis challenges and structural variability inherent in iron-rich tin alloys.
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.
- 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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