MgCo3NiO8
This complex oxide material is primarily studied for its electrochemical properties in energy storage systems. It is often investigated as a potential electrode material due to the synergistic effects of its constituent transition metals.
CoMgNiO
Overview
Key Properties
Cross-validated computational properties for MgCo3NiO8, aggregated across 2 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.
0.19–1.10 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.
0.045 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
22
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgCo3NiO8, 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 | 0.93 | 0.0454 | -6.641 | 4.58 |
| R-3m (No. 166) | trigonal | 1.10 | 0.0459 | -6.641 | 4.58 |
| Cm (No. 8) | monoclinic | 0.31 | 0.0794 | -6.607 | 4.58 |
| C2/m (No. 12) | monoclinic | 0.60 | 0.1025 | -6.584 | 4.64 |
| P-1 (No. 2) | triclinic | 0.30 | 0.1154 | -6.571 | 4.66 |
| R3m (No. 160) | trigonal | 0.20 | 0.1196 | -6.567 | 4.44 |
| P1 (No. 1) | triclinic | 0.19 | 0.1634 | -6.523 | 4.46 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.91 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.89 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.11 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.58 |
| R3m (No. 160) | Trigonal | — | — | — | 4.44 |
Uses
Applications
Where MgCo3NiO8 is used.
Battery researchSupercapacitor developmentElectrocatalysis
Reference
Frequently Asked Questions
Common questions about MgCo3NiO8, answered from cross-validated data.
What is MgCo3NiO8?
This complex oxide material is primarily studied for its electrochemical properties in energy storage systems. It is often investigated as a potential electrode material due to the synergistic effects of its constituent transition metals.
What is MgCo3NiO8 used for?
MgCo3NiO8 is used in battery research, supercapacitor development, and electrocatalysis.
What is the band gap of MgCo3NiO8?
MgCo3NiO8 has a DFT-computed band gap of 0.19–1.10 eV across 22 reported structures.
Is MgCo3NiO8 a metal, semiconductor, or insulator?
With a band gap up to 1.10 eV it is a semiconductor.
Is MgCo3NiO8 thermodynamically stable?
MgCo3NiO8 has a lowest energy above hull of 0.045 eV/atom (metastable).
What is the crystal structure of MgCo3NiO8?
The lowest-energy reported polymorph of MgCo3NiO8 is trigonal symmetry, space group R-3m (No. 166).
What is the density of MgCo3NiO8?
The computed density of the ground-state structure of MgCo3NiO8 is 4.58 g/cm³.
How many polymorphs of MgCo3NiO8 are known?
22 structures of MgCo3NiO8 are reported across 2 databases, spanning 6 distinct space groups.
What elements does MgCo3NiO8 contain?
MgCo3NiO8 contains Co, Mg, Ni, and O (4 elements).
Where does the data for MgCo3NiO8 come from?
MgCo3NiO8 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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