MgZr2
Magnesium dizirconium is an intermetallic compound composed of magnesium and zirconium. It is primarily studied in the field of materials science for its structural properties and potential roles in advanced alloy development.
MgZr
Overview
Key Properties
Cross-validated computational properties for MgZr2, 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.
Metallic / not reported
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.
0.041 eV/atom
Best (lowest) across sources
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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
81
4 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgZr2, 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 | 0.0407 | -6.201 | 4.88 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.05 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.34 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.18 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.43 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.05 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.02 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.50 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.89 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.35 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.60 |
Uses
Applications
Where MgZr2 is used.
Materials science researchAlloy developmentMetallurgical studies
Reference
Frequently Asked Questions
Common questions about MgZr2, answered from cross-validated data.
What is MgZr2?
Magnesium dizirconium is an intermetallic compound composed of magnesium and zirconium. It is primarily studied in the field of materials science for its structural properties and potential roles in advanced alloy development.
More questions
What is MgZr2 used for?
MgZr2 is used in materials science research, alloy development, and metallurgical studies.
What is the band gap of MgZr2?
MgZr2 is computed to be metallic (no band gap) in the reported DFT structures.
Is MgZr2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is MgZr2 thermodynamically stable?
MgZr2 has a lowest energy above hull of 0.041 eV/atom (metastable).
What is the crystal structure of MgZr2?
The lowest-energy reported polymorph of MgZr2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of MgZr2?
The computed density of the ground-state structure of MgZr2 is 4.88 g/cm³.
How many polymorphs of MgZr2 are known?
81 structures of MgZr2 are reported across 4 databases, spanning 19 distinct space groups.
What elements does MgZr2 contain?
MgZr2 contains Mg and Zr (2 elements).
Where does the data for MgZr2 come from?
MgZr2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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