Fe4Zr2
Fe4Zr2 is a stable metallic intermetallic compound composed of iron and zirconium.
About Fe4Zr2
Fe4Zr2 is a metallic intermetallic compound characterized by its high thermodynamic stability. As a material that sits directly on the convex hull, it represents a robust phase within its compositional system, reflecting a favorable energetic state that makes it a significant subject for structural analysis.
With extensive data available across multiple databases, this compound serves as a key reference point for researchers studying iron-zirconium alloys. Its metallic nature and structural consistency provide a foundation for understanding phase formation and stability in binary transition metal systems.
Key Properties
Cross-validated computational properties for Fe4Zr2, aggregated across 4 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.
Reported Structures
Lowest-energy structures reported for Fe4Zr2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -8.777 | 7.55 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0025 | -8.774 | 7.51 |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
Applications
Where Fe4Zr2 is used.
Frequently Asked Questions
Common questions about Fe4Zr2, answered from cross-validated data.
What is Fe4Zr2?
Fe4Zr2 is a stable metallic intermetallic compound composed of iron and zirconium.
What is Fe4Zr2 used for?
What is the band gap of Fe4Zr2?
Is Fe4Zr2 a metal, semiconductor, or insulator?
Is Fe4Zr2 thermodynamically stable?
What is the crystal structure of Fe4Zr2?
What is the density of Fe4Zr2?
How many polymorphs of Fe4Zr2 are known?
What elements does Fe4Zr2 contain?
Where does the data for Fe4Zr2 come from?
How It Compares
As a thermodynamically stable phase, Fe4Zr2 occupies a distinct position in the landscape of iron-zirconium binary alloys, serving as a reliable benchmark for structural studies in this chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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