Mg3NiO4
Mg3NiO4 is a thermodynamically stable, insulating oxide material studied for its potential utility in catalytic oxygen-evolution processes.
About Mg3NiO4
Mg3NiO4 is a complex oxide characterized by its wide-gap insulating electronic structure. As a thermodynamically stable phase residing on the convex hull, it represents a robust material candidate within the broader family of transition metal-based oxides.
Its structural integrity makes it an intriguing subject for research in catalytic applications, particularly where stable oxide frameworks are required for oxygen-evolution processes. The material is currently documented across multiple structural databases, reflecting its significance in materials informatics.
Key Properties
Cross-validated computational properties for Mg3NiO4, aggregated across 3 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 Mg3NiO4, 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 | 3.29 | 0.0000 | -6.402 | 4.41 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.24 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.49 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.39 |
Applications
Where Mg3NiO4 is used.
Frequently Asked Questions
Common questions about Mg3NiO4, answered from cross-validated data.
What is Mg3NiO4?
Mg3NiO4 is a thermodynamically stable, insulating oxide material studied for its potential utility in catalytic oxygen-evolution processes.
What is Mg3NiO4 used for?
What is the band gap of Mg3NiO4?
Is Mg3NiO4 a metal, semiconductor, or insulator?
Is Mg3NiO4 thermodynamically stable?
What is the crystal structure of Mg3NiO4?
What is the density of Mg3NiO4?
How many polymorphs of Mg3NiO4 are known?
What elements does Mg3NiO4 contain?
Where does the data for Mg3NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, Mg3NiO4 occupies a distinct niche compared to more conductive or highly active siblings like LaNiO3 or the widely utilized NiO. While many members of this class, such as LiCoO2 or LiMn2O4, are optimized for electrochemical energy storage, Mg3NiO4 offers a unique structural stability profile that differentiates it from the more traditional perovskite-based catalysts like LaMnO3 or BiFeO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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