BaNiO3
BaNiO3 is a thermodynamically stable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
About BaNiO3
BaNiO3 is a semiconducting oxide that occupies a stable position on the thermodynamic convex hull. Its structural integrity and electronic properties make it a subject of significant interest in the study of transition metal oxides for electrochemical processes.
As a member of the oxide oxygen-evolution catalyst class, it is investigated for its potential to facilitate complex surface reactions. The compound is well-represented in materials databases, reflecting its importance in fundamental solid-state chemistry research.
Key Properties
Cross-validated computational properties for BaNiO3, 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 BaNiO3. 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 BaNiO3, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 1.51 | 0.0000 | -6.329 | 6.07 |
| P63/mmc (No. 194) | hexagonal | 1.06 | 0.0000 | -1.907 | — |
| P63mc (No. 186) | hexagonal | 1.52 | 0.0001 | -6.329 | 6.07 |
| P63/mmc (No. 194) | hexagonal | 1.09 | 0.0170 | -1.890 | — |
| P63/mmc (No. 194) | hexagonal | 1.09 | 0.0170 | -1.890 | — |
| — | — | 1.47 | 0.0301 | -1.738 | — |
| — | — | 1.48 | 0.0309 | -1.737 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1243 | -6.204 | 6.19 |
| — | — | 0.00 | 0.1770 | -1.591 | — |
| — | — | 0.00 | 0.1786 | -1.589 | — |
| — | — | 0.00 | 0.1832 | -1.584 | — |
| — | — | 0.00 | 0.2195 | -1.548 | — |
Applications
Where BaNiO3 is used.
Frequently Asked Questions
Common questions about BaNiO3, answered from cross-validated data.
What is BaNiO3?
BaNiO3 is a thermodynamically stable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
What is BaNiO3 used for?
What is the band gap of BaNiO3?
Is BaNiO3 a metal, semiconductor, or insulator?
Is BaNiO3 thermodynamically stable?
What is the crystal structure of BaNiO3?
What is the density of BaNiO3?
How many polymorphs of BaNiO3 are known?
What elements does BaNiO3 contain?
Where does the data for BaNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxygen-evolution catalysts, BaNiO3 offers a distinct structural alternative to common perovskites like LaNiO3 or LaMnO3. While many members of this class, such as LiCoO2 or LiNiO2, are primarily optimized for battery electrode performance, BaNiO3 is frequently examined for its specific catalytic behavior and electronic configuration in oxidative environments.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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