Ba3NiO4
Ba3NiO4 is a metastable semiconducting oxide material primarily researched for its potential as a catalyst in oxygen-evolution reactions.
About Ba3NiO4
Ba3NiO4 is a complex oxide characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural arrangement within the broader family of transition metal oxides, offering distinct coordination environments for the nickel centers that are of interest for catalytic processes.
This material is primarily studied for its potential utility in oxygen-evolution reactions. Its specific stoichiometry and atomic configuration make it a subject of interest for researchers aiming to tune catalytic activity through structural engineering in advanced electrochemical systems.
Key Properties
Cross-validated computational properties for Ba3NiO4, 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 Ba3NiO4. 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 Ba3NiO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.30 | 0.0214 | -2.304 | — |
| R-3c (No. 167) | trigonal | 0.61 | 0.0286 | -2.353 | — |
| R-3c (No. 167) | trigonal | 2.33 | 0.0509 | -6.287 | 5.78 |
| R-3c (No. 167) | trigonal | 0.61 | 0.0515 | -2.330 | — |
| R-3c (No. 167) | trigonal | — | — | — | 5.78 |
| R-3c (No. 167) | trigonal | — | — | — | 6.01 |
| R-3c (No. 167) | trigonal | — | — | — | 6.02 |
| R-3c (No. 167) | trigonal | — | — | — | 6.16 |
Applications
Where Ba3NiO4 is used.
Frequently Asked Questions
Common questions about Ba3NiO4, answered from cross-validated data.
What is Ba3NiO4?
Ba3NiO4 is a metastable semiconducting oxide material primarily researched for its potential as a catalyst in oxygen-evolution reactions.
What is Ba3NiO4 used for?
What is the band gap of Ba3NiO4?
Is Ba3NiO4 a metal, semiconductor, or insulator?
Is Ba3NiO4 thermodynamically stable?
What is the crystal structure of Ba3NiO4?
How many polymorphs of Ba3NiO4 are known?
What elements does Ba3NiO4 contain?
Where does the data for Ba3NiO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, Ba3NiO4 occupies a specialized niche compared to more conventional materials like NiO or the layered perovskites such as La2NiO4. While many siblings like LiCoO2 or LaMnO3 are widely utilized for their robust stability, Ba3NiO4 is distinguished by its metastable nature, which provides a different pathway for exploring reactivity in electrochemical environments.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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