Fe
Iron · Ferrum
Iron is a metallic element that serves as the primary component of steel and various structural alloys. It is widely utilized in construction, manufacturing, and transportation due to its strength and abundance.
Fe
Overview
Key Properties
Cross-validated computational properties for Iron, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
155
5 databases, 10 space groups
Validation
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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | -8.470 | 7.90 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0171 | -8.453 | 8.11 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0550 | -8.415 | 7.62 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0978 | -8.372 | 9.41 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0991 | -8.371 | 8.52 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1484 | -8.322 | 7.59 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.1753 | -8.295 | 7.64 |
| P1 (No. 1) | triclinic | 0.00 | 0.2795 | -8.191 | 7.97 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.4767 | -7.993 | 7.23 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.7614 | -7.709 | 6.81 |
| P6/mmm (No. 191) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 10.12 |
Uses
Applications
Where Iron is used.
Structural steel productionAutomotive manufacturingInfrastructure developmentCatalysis in chemical synthesisMagnetic materials
Reference
Frequently Asked Questions
Common questions about Iron, answered from cross-validated data.
What is Fe?
Iron is a metallic element that serves as the primary component of steel and various structural alloys. It is widely utilized in construction, manufacturing, and transportation due to its strength and abundance.
More questions
What is Fe used for?
Iron (Fe) is used in structural steel production, automotive manufacturing, infrastructure development, catalysis in chemical synthesis, and magnetic materials.
What is the band gap of Fe?
Iron (Fe) is computed to be metallic (no band gap) in the reported DFT structures.
Is Fe a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Fe thermodynamically stable?
Yes — Iron (Fe) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe?
The lowest-energy reported polymorph of Iron (Fe) is cubic symmetry, space group Im-3m (No. 229).
What is the density of Fe?
The computed density of the ground-state structure of Iron (Fe) is 7.90 g/cm³.
How many polymorphs of Fe are known?
155 structures of Fe are reported across 5 databases, spanning 10 distinct space groups.
What elements does Fe contain?
Iron (Fe) contains Fe (1 element).
Where does the data for Fe come from?
Fe data is cross-referenced from materials_project, jarvis, mpaloe, nomad.
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.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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