Ni3O4
This compound is a nickel oxide phase that exists as a non-stoichiometric or metastable intermediate during the thermal decomposition of nickel-based precursors. It is primarily studied for its electrochemical properties and potential utility in catalytic processes or energy storage research.
Key Properties
Cross-validated computational properties for Ni3O4, 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.
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 Ni3O4, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0000 | -6.351 | 5.74 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0412 | -6.310 | 5.60 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.33 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.78 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.73 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.86 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.43 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.87 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.68 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.40 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.91 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.15 |
Applications
Where Ni3O4 is used.
Frequently Asked Questions
Common questions about Ni3O4, answered from cross-validated data.
What is Ni3O4?
This compound is a nickel oxide phase that exists as a non-stoichiometric or metastable intermediate during the thermal decomposition of nickel-based precursors. It is primarily studied for its electrochemical properties and potential utility in catalytic processes or energy storage research.
What is Ni3O4 used for?
What is the band gap of Ni3O4?
Is Ni3O4 a metal, semiconductor, or insulator?
Is Ni3O4 thermodynamically stable?
What is the crystal structure of Ni3O4?
What is the density of Ni3O4?
How many polymorphs of Ni3O4 are known?
What elements does Ni3O4 contain?
Where does the data for Ni3O4 come from?
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).
- mpaloe — Data from mpaloe.
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