Al1Fe2Zr1
Al1Fe2Zr1 is a metastable ternary intermetallic compound that exhibits semimetallic electronic properties.
About Al1Fe2Zr1
Al1Fe2Zr1 is a complex ternary intermetallic compound composed of aluminum, iron, and zirconium. Its electronic character is defined as a near-zero-gap semimetal, placing it in a unique regime where metallic and semiconducting behaviors converge. The material is characterized by its position above the thermodynamic hull, suggesting it is a metastable phase. Despite this, it has been the subject of significant structural investigation, with numerous reported configurations captured in materials databases.
Key Properties
Cross-validated computational properties for Al1Fe2Zr1, aggregated across 2 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 Al1Fe2Zr1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.02 | 3.2762 | -4.417 | 0.52 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Al1Fe2Zr1 is used.
Frequently Asked Questions
Common questions about Al1Fe2Zr1, answered from cross-validated data.
What is Al1Fe2Zr1?
Al1Fe2Zr1 is a metastable ternary intermetallic compound that exhibits semimetallic electronic properties.
What is Al1Fe2Zr1 used for?
What is the band gap of Al1Fe2Zr1?
Is Al1Fe2Zr1 a metal, semiconductor, or insulator?
Is Al1Fe2Zr1 thermodynamically stable?
What is the crystal structure of Al1Fe2Zr1?
What is the density of Al1Fe2Zr1?
How many polymorphs of Al1Fe2Zr1 are known?
What elements does Al1Fe2Zr1 contain?
Where does the data for Al1Fe2Zr1 come from?
How It Compares
As a ternary intermetallic phase, Al1Fe2Zr1 represents a specialized structural arrangement within the broader landscape of aluminum-iron-zirconium alloys. While it lacks direct siblings in this specific dataset, it serves as a critical case study for understanding how transition metals and light elements interact to form metastable, semimetallic electronic environments.
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).
Analyze Al1Fe2Zr1 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →