Cr2NiO4
Cr2NiO4 is a stable, semiconducting oxide material utilized primarily in the study and development of oxygen-evolution catalysts for electrochemical energy systems.
About Cr2NiO4
Cr2NiO4 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 suggests it is a robust candidate for long-term electrochemical applications where structural integrity is paramount.
This material is primarily investigated for its potential to facilitate efficient oxygen evolution reactions. Given its well-documented structural diversity across multiple databases, it serves as a valuable model system for understanding how transition metal arrangements influence catalytic performance in energy conversion technologies.
Key Properties
Cross-validated computational properties for Cr2NiO4, aggregated across 5 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 Cr2NiO4. 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 Cr2NiO4, 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 | 0.69 | 0.0000 | -8.454 | 5.19 |
| I41md (No. 109) | tetragonal | 0.83 | 0.0016 | -8.452 | 5.20 |
| Ima2 (No. 46) | orthorhombic | 0.76 | 0.0019 | -8.452 | 5.19 |
| Cc (No. 9) | monoclinic | 0.77 | 0.0019 | -8.452 | 5.19 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0089 | -8.445 | 5.02 |
| C2 (No. 5) | monoclinic | 2.77 | 0.0097 | -8.444 | 4.94 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0121 | -8.442 | 4.94 |
| — | — | 2.49 | 0.0207 | -2.110 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0328 | -1.777 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0329 | -1.777 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0330 | -1.777 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0452 | -1.764 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Cr2NiO4.
Applications
Where Cr2NiO4 is used.
Frequently Asked Questions
Common questions about Cr2NiO4, answered from cross-validated data.
What is Cr2NiO4?
Cr2NiO4 is a stable, semiconducting oxide material utilized primarily in the study and development of oxygen-evolution catalysts for electrochemical energy systems.
What is Cr2NiO4 used for?
What is the band gap of Cr2NiO4?
Is Cr2NiO4 a metal, semiconductor, or insulator?
Is Cr2NiO4 thermodynamically stable?
What is the crystal structure of Cr2NiO4?
What is the density of Cr2NiO4?
How many polymorphs of Cr2NiO4 are known?
How is Cr2NiO4 synthesized?
What elements does Cr2NiO4 contain?
Where does the data for Cr2NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader class of oxide oxygen-evolution catalysts, Cr2NiO4 occupies a distinct niche compared to well-known battery materials like LiCoO2 or LiMn2O4. While those compounds are optimized for lithium-ion intercalation, Cr2NiO4 is specifically studied for its catalytic surface activity, positioning it closer in functional intent to perovskite-related oxides like LaNiO3 or LaMnO3 that are frequently explored for their electrocatalytic properties.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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