MgZr
MgZr is a metastable metallic intermetallic compound formed from magnesium and zirconium that is frequently studied for its diverse structural configurations.
About MgZr
MgZr is a metallic intermetallic compound characterized by its metastable nature. As a binary phase composed of magnesium and zirconium, it represents a complex structural system that has been extensively documented across multiple crystallographic databases.
This material is of significant interest to researchers studying the alloying behavior of light metals with refractory elements. Its existence as a metastable phase highlights the intricate phase landscape between these two elements, offering insights into structural stability and phase formation kinetics.
Key Properties
Cross-validated computational properties for MgZr, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MgZr. 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 MgZr, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.030 | — |
| — | — | 0.00 | 0.0330 | 0.003 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0357 | 0.036 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0593 | 0.059 | — |
| — | — | 0.00 | 0.0600 | 0.030 | — |
| — | — | 0.00 | 0.0612 | 0.031 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0619 | 0.062 | — |
| — | — | 0.00 | 0.0639 | 0.034 | — |
| — | — | 0.00 | 0.0661 | 0.036 | — |
| — | — | 0.00 | 0.0682 | 0.038 | — |
| — | — | 0.00 | 0.0682 | 0.038 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0717 | -5.017 | 4.26 |
Applications
Where MgZr is used.
Frequently Asked Questions
Common questions about MgZr, answered from cross-validated data.
What is MgZr?
MgZr is a metastable metallic intermetallic compound formed from magnesium and zirconium that is frequently studied for its diverse structural configurations.
What is MgZr used for?
What is the band gap of MgZr?
Is MgZr a metal, semiconductor, or insulator?
Is MgZr thermodynamically stable?
What is the crystal structure of MgZr?
How many polymorphs of MgZr are known?
What elements does MgZr contain?
Where does the data for MgZr come from?
How It Compares
As a binary intermetallic, MgZr stands as a unique case study in the interaction between alkaline earth and transition metals. Without established siblings in this specific stoichiometric ratio, it serves as a primary reference point for understanding the structural complexity and metastable pathways accessible within the magnesium-zirconium binary system.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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