Fe
Iron · Fe
Iron is a stable, metallic chemical element that serves as the primary building block for steel and a wide range of essential structural materials.
About Iron
Iron is a naturally occurring metallic element that serves as the backbone of modern industrial civilization. As a thermodynamically stable substance, it maintains a robust structural integrity that makes it the primary component in steel production and various heavy-duty alloys. Its metallic nature allows for excellent electrical and thermal conductivity, which are essential for its widespread utility in infrastructure and manufacturing. With a vast array of reported crystal structures, iron exhibits significant versatility in how it can be processed and utilized across diverse scientific and engineering domains. This structural diversity underscores its role as one of the most extensively studied and utilized materials in human history.
Key Properties
Cross-validated computational properties for Iron, 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 Fe. 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 Fe, 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. |
|---|---|---|---|---|---|
| Im-3m (No. 229) | cubic | 0.00 | 0.0000 | 0.009 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | 0.080 | — |
| Im-3m (No. 229) | cubic | 0.00 | 0.0000 | -8.470 | 7.90 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | 0.000 | — |
| Im-3m (No. 229) | cubic | 0.00 | 0.0000 | 0.009 | — |
| — | — | 0.00 | 0.0000 | 0.000 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | 0.183 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | 0.479 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | 0.742 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | 0.000 | — |
| Im-3m (No. 229) | cubic | 0.00 | 0.0000 | 0.009 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | 0.183 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Fe.
Applications
Where Iron is used.
Frequently Asked Questions
Common questions about Iron, answered from cross-validated data.
What is Fe?
Iron is a stable, metallic chemical element that serves as the primary building block for steel and a wide range of essential structural materials.
What is Fe used for?
What is the band gap of Fe?
Is Fe a metal, semiconductor, or insulator?
Is Fe thermodynamically stable?
What is the crystal structure of Fe?
How many polymorphs of Fe are known?
How is Fe synthesized?
What elements does Fe contain?
Where does the data for Fe come from?
How It Compares
As a foundational metallic element, iron occupies a unique position in materials science, serving as the primary reference point for structural metals. Unlike many specialized alloys that are engineered for specific niche environments, iron is a ubiquitously stable material that provides the essential framework for countless industrial applications worldwide.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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