Al3Fe
Al3Fe is a metallic iron-aluminum intermetallic compound that exists as a metastable phase.
About Al3Fe
Al3Fe is a metallic intermetallic compound composed of aluminum and iron. As a metallic phase, it exhibits characteristic electrical conductivity and structural properties typical of transition metal aluminides.
While it has been documented across multiple structural databases, the compound is characterized as being thermodynamically unstable relative to the ground state. Its existence as a metastable phase makes it a subject of interest in studies regarding phase formation and transformation kinetics in aluminum-rich alloy systems.
Key Properties
Cross-validated computational properties for Al3Fe, 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 Al3Fe. 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 Al3Fe, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1727 | -5.081 | 4.15 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 4.30 |
| — | — | — | — | — | 4.11 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 4.15 |
| No. 0 | unknown | — | — | — | 0.76 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 4.24 |
| No. 0 | unknown | — | — | — | 1.11 |
| No. 0 | unknown | — | — | — | 1.10 |
| No. 0 | unknown | — | — | — | 1.10 |
Applications
Where Al3Fe is used.
Frequently Asked Questions
Common questions about Al3Fe, answered from cross-validated data.
What is Al3Fe?
Al3Fe is a metallic iron-aluminum intermetallic compound that exists as a metastable phase.
What is Al3Fe used for?
What is the band gap of Al3Fe?
Is Al3Fe a metal, semiconductor, or insulator?
Is Al3Fe thermodynamically stable?
What is the crystal structure of Al3Fe?
What is the density of Al3Fe?
How many polymorphs of Al3Fe are known?
What elements does Al3Fe contain?
Where does the data for Al3Fe come from?
How It Compares
As an unclassified intermetallic phase, Al3Fe represents a specific structural configuration within the complex landscape of iron-aluminum binary systems, where it serves as one of several potential metastable arrangements that can emerge during rapid solidification or specialized processing.
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.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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