Ga2NiO4
Ga2NiO4 is a stable semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts for electrochemical applications.
About Ga2NiO4
Ga2NiO4 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. Its status as a thermodynamically stable phase on the convex hull makes it a robust candidate for materials science investigations, supported by a diverse range of documented structural configurations.
This material is primarily explored for its potential in electrochemical energy conversion processes. By leveraging its specific electronic character, researchers utilize this compound to facilitate complex oxidation reactions, contributing to the development of efficient catalytic systems for sustainable energy applications.
Key Properties
Cross-validated computational properties for Ga2NiO4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ga2NiO4. 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 Ga2NiO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.28 | 0.0000 | -6.529 | 6.15 |
| Cm (No. 8) | monoclinic | 1.65 | 0.0114 | -6.517 | 5.92 |
| R3m (No. 160) | trigonal | 0.00 | 0.0524 | -6.476 | 5.91 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0759 | -6.453 | 5.79 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2287 | -6.300 | 5.85 |
| R3m (No. 160) | Trigonal | — | — | — | 5.91 |
| R3m (No. 160) | Trigonal | — | — | — | 6.21 |
| R3m (No. 160) | Trigonal | — | — | — | 6.07 |
| Imma (No. 74) | Orthorhombic | — | — | — | 5.96 |
| Imma (No. 74) | Orthorhombic | — | — | — | 6.33 |
| Imma (No. 74) | Orthorhombic | — | — | — | 6.15 |
| Fd-3m (No. 227) | cubic | — | — | — | 1.54 |
Applications
Where Ga2NiO4 is used.
Frequently Asked Questions
Common questions about Ga2NiO4, answered from cross-validated data.
What is Ga2NiO4?
Ga2NiO4 is a stable semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts for electrochemical applications.
What is Ga2NiO4 used for?
What is the band gap of Ga2NiO4?
Is Ga2NiO4 a metal, semiconductor, or insulator?
Is Ga2NiO4 thermodynamically stable?
What is the crystal structure of Ga2NiO4?
What is the density of Ga2NiO4?
How many polymorphs of Ga2NiO4 are known?
What elements does Ga2NiO4 contain?
Where does the data for Ga2NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxide oxygen-evolution catalysts, Ga2NiO4 offers a distinct structural profile compared to more conventional transition metal oxides like NiO or layered intercalation compounds such as LiCoO2. While many siblings like LaNiO3 or La2NiO4 are widely recognized for their high metallic or semi-metallic conductivity, Ga2NiO4 provides a stable semiconducting alternative that allows for different charge-transfer dynamics during catalytic surface reactions.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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