Mg3Zr
Mg3Zr is a metastable metallic intermetallic compound formed from magnesium and zirconium that is studied for its structural properties in alloy development.
About Mg3Zr
Mg3Zr is a metallic intermetallic compound composed of magnesium and zirconium. As a metastable phase, it represents a complex structural arrangement that is of significant interest in the study of magnesium-based alloy systems where precise phase control is essential for material performance. Its metallic nature suggests high electrical and thermal conductivity typical of intermetallic phases in this binary system. The compound is characterized by a high degree of structural diversity, as evidenced by the numerous reported configurations found across various crystallographic databases. This structural complexity makes it a subject of ongoing investigation for researchers looking to understand phase stability and precipitation hardening mechanisms in magnesium alloys.
Key Properties
Cross-validated computational properties for Mg3Zr, 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 Mg3Zr, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0588 | -3.301 | 3.11 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0648 | -3.295 | 3.15 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.1267 | -3.233 | 3.01 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1308 | -3.229 | 3.11 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.16 |
| P2/m (No. 10) | Monoclinic | — | — | — | 2.47 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.82 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 3.02 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.11 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.15 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.48 |
| P2/m (No. 10) | Monoclinic | — | — | — | 2.21 |
Applications
Where Mg3Zr is used.
Frequently Asked Questions
Common questions about Mg3Zr, answered from cross-validated data.
What is Mg3Zr?
Mg3Zr is a metastable metallic intermetallic compound formed from magnesium and zirconium that is studied for its structural properties in alloy development.
What is Mg3Zr used for?
What is the band gap of Mg3Zr?
Is Mg3Zr a metal, semiconductor, or insulator?
Is Mg3Zr thermodynamically stable?
What is the crystal structure of Mg3Zr?
What is the density of Mg3Zr?
How many polymorphs of Mg3Zr are known?
What elements does Mg3Zr contain?
Where does the data for Mg3Zr come from?
How It Compares
As a metastable intermetallic phase, Mg3Zr serves as a specific case study in the broader landscape of magnesium-zirconium binary materials, where the interplay between composition and cooling rates dictates the formation of various transient or stable phases.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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