Mg2Ni
magnesium dinickel · Mg2Ni
Mg2Ni is a stable metallic intermetallic compound primarily utilized for its hydrogen storage capabilities and electrochemical properties.
About magnesium dinickel
Mg2Ni is a metallic intermetallic compound formed from magnesium and nickel. It is characterized by its thermodynamic stability, sitting directly on the convex hull, which makes it a robust candidate for materials science applications requiring structural integrity under various conditions.
Due to its metallic nature and structural properties, this compound has been extensively studied across multiple databases. Its ability to interact with hydrogen makes it a significant material in the development of advanced energy storage systems and high-performance alloys.
Key Properties
Cross-validated computational properties for magnesium dinickel, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Mg2Ni. 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 Mg2Ni, 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. |
|---|---|---|---|---|---|
| P6222 (No. 180) | hexagonal | 0.00 | 0.0000 | -3.167 | 3.56 |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0019 | -3.165 | 3.54 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2177 | -2.949 | 3.09 |
| Cc (No. 9) | monoclinic | 0.00 | 0.2247 | -2.942 | 3.15 |
| No. 0 | unknown | — | — | — | 0.65 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.48 |
| P6222 (No. 180) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| P6222 (No. 180) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.65 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.55 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mg2Ni.
Applications
Where magnesium dinickel is used.
Frequently Asked Questions
Common questions about magnesium dinickel, answered from cross-validated data.
What is Mg2Ni?
Mg2Ni is a stable metallic intermetallic compound primarily utilized for its hydrogen storage capabilities and electrochemical properties.
What is Mg2Ni used for?
What is the band gap of Mg2Ni?
Is Mg2Ni a metal, semiconductor, or insulator?
Is Mg2Ni thermodynamically stable?
What is the crystal structure of Mg2Ni?
What is the density of Mg2Ni?
How many polymorphs of Mg2Ni are known?
How is Mg2Ni synthesized?
What elements does Mg2Ni contain?
Where does the data for Mg2Ni come from?
How It Compares
As a thermodynamically stable intermetallic, Mg2Ni serves as a foundational reference point for magnesium-nickel systems. It represents a well-defined phase that highlights the structural versatility achievable when alloying light magnesium with transition metals like nickel.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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