MgNiO2
Magnesium nickel oxide is a mixed metal oxide material often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems and battery technologies.
Overview
Key Properties
Cross-validated computational properties for MgNiO2, 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.
0.05–3.40 eV
Range across DFT structures
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.
0.002 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
38
4 databases, 17 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgNiO2, 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 | 3.40 | 0.0017 | -6.460 | 5.21 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0064 | -6.275 | 4.83 |
| I41/a (No. 88) | tetragonal | 0.42 | 0.0075 | -6.274 | 4.83 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0152 | -6.266 | 4.84 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0181 | -6.263 | 4.58 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0337 | -6.248 | 4.63 |
| R-3m (No. 166) | trigonal | 0.77 | 0.0368 | -6.133 | 4.45 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0411 | -6.241 | 4.62 |
| R3m (No. 160) | trigonal | 0.00 | 0.0504 | -6.231 | 4.67 |
| Pbcm (No. 57) | orthorhombic | 0.05 | 0.0618 | -6.220 | 5.16 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0653 | -6.216 | 5.17 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0697 | -6.212 | 5.23 |
Uses
Applications
Where MgNiO2 is used.
Battery electrode researchElectrochemical energy storageCatalysis research
Reference
Frequently Asked Questions
Common questions about MgNiO2, answered from cross-validated data.
What is MgNiO2?
Magnesium nickel oxide is a mixed metal oxide material often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems and battery technologies.
More questions
What is MgNiO2 used for?
MgNiO2 is used in battery electrode research, electrochemical energy storage, and catalysis research.
What is the band gap of MgNiO2?
MgNiO2 has a DFT-computed band gap of 0.05–3.40 eV across 38 reported structures.
Is MgNiO2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.40 eV it is an insulator / wide-band-gap material.
Is MgNiO2 thermodynamically stable?
MgNiO2 has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of MgNiO2?
The lowest-energy reported polymorph of MgNiO2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of MgNiO2?
The computed density of the ground-state structure of MgNiO2 is 5.21 g/cm³.
How many polymorphs of MgNiO2 are known?
38 structures of MgNiO2 are reported across 4 databases, spanning 17 distinct space groups.
What elements does MgNiO2 contain?
MgNiO2 contains Mg, Ni, and O (3 elements).
Where does the data for MgNiO2 come from?
MgNiO2 data is cross-referenced from materials_project.
Explore
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).
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