BaY2NiO5
BaY2NiO5 is a semiconducting nickelate oxide that is thermodynamically stable and structurally diverse.
About BaY2NiO5
BaY2NiO5 is a complex nickelate oxide that exhibits semiconducting electronic behavior. Its structural configuration and chemical composition position it as a material of interest for researchers investigating transition metal oxides with unique magnetic or electronic properties.
As a near-hull compound, it is considered thermodynamically stable and likely synthesizable under appropriate experimental conditions. The existence of multiple reported structural variations across databases underscores its significance in the study of complex oxide phase spaces.
Key Properties
Cross-validated computational properties for BaY2NiO5, aggregated across 3 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 BaY2NiO5. 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 BaY2NiO5, 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. |
|---|---|---|---|---|---|
| — | — | 2.40 | 0.0000 | -2.999 | — |
| Immm (No. 71) | orthorhombic | 2.30 | 0.0136 | -8.142 | 5.95 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0893 | -2.939 | — |
| Immm (No. 71) | orthorhombic | — | — | — | 6.13 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.14 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.14 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.30 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.13 |
| Immm (No. 71) | orthorhombic | — | — | — | 5.95 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaY2NiO5.
Applications
Where BaY2NiO5 is used.
Frequently Asked Questions
Common questions about BaY2NiO5, answered from cross-validated data.
What is BaY2NiO5?
BaY2NiO5 is a semiconducting nickelate oxide that is thermodynamically stable and structurally diverse.
What is BaY2NiO5 used for?
What is the band gap of BaY2NiO5?
Is BaY2NiO5 a metal, semiconductor, or insulator?
Is BaY2NiO5 thermodynamically stable?
What is the crystal structure of BaY2NiO5?
What is the density of BaY2NiO5?
How many polymorphs of BaY2NiO5 are known?
How is BaY2NiO5 synthesized?
What elements does BaY2NiO5 contain?
Where does the data for BaY2NiO5 come from?
How It Compares
As a unique nickelate oxide, BaY2NiO5 serves as a distinct representative of its chemical class, offering a specific structural framework that differentiates it from more common binary or simple ternary oxides. Its ability to maintain structural integrity while hosting nickel within a yttrium-barium oxide lattice makes it a valuable subject for comparative studies on electronic transport and stability in complex ceramic systems.
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)
- 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)
- 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.
Analyze BaY2NiO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →