Au2Fe2
Au2Fe2 is a metallic gold-iron compound that is thermodynamically unstable but frequently represented in structural databases.
About Au2Fe2
Au2Fe2 is a metallic compound composed of gold and iron. Its electronic structure exhibits metallic character, consistent with the behavior of its constituent transition and noble metals. As a material that sits above the thermodynamic hull, it is considered metastable or unstable under standard conditions. Despite this, it remains a notable subject of investigation in structural chemistry, with numerous reported configurations across various databases. Its significance lies in the fundamental study of gold-iron interactions and the complexity of their phase space. Researchers analyze such compounds to understand the limits of alloy formation and the structural diversity possible within binary metallic systems.
Key Properties
Cross-validated computational properties for Au2Fe2, 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.
Reported Structures
Lowest-energy structures reported for Au2Fe2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.2506 | -5.621 | 13.60 |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| Cmme (No. 67) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Applications
Where Au2Fe2 is used.
Frequently Asked Questions
Common questions about Au2Fe2, answered from cross-validated data.
What is Au2Fe2?
Au2Fe2 is a metallic gold-iron compound that is thermodynamically unstable but frequently represented in structural databases.
What is Au2Fe2 used for?
What is the band gap of Au2Fe2?
Is Au2Fe2 a metal, semiconductor, or insulator?
Is Au2Fe2 thermodynamically stable?
What is the crystal structure of Au2Fe2?
What is the density of Au2Fe2?
How many polymorphs of Au2Fe2 are known?
What elements does Au2Fe2 contain?
Where does the data for Au2Fe2 come from?
How It Compares
As a binary metallic system, Au2Fe2 represents a complex structural challenge within the broader landscape of gold-iron alloys. While many gold-iron combinations are studied for their magnetic or catalytic properties, this specific stoichiometry is distinguished by its high structural variability, appearing in numerous distinct configurations across computational databases.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- 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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