BaNd2NiO5
BaNd2NiO5 is a stable, semiconducting quaternary oxide containing barium, neodymium, and nickel.
About BaNd2NiO5
BaNd2NiO5 is a complex oxide composed of barium, neodymium, nickel, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, characterized by a semiconducting electronic nature.
This material is of significant interest to researchers investigating transition metal oxides with specific electronic properties. Its structural stability makes it a reliable candidate for fundamental studies into the interplay between rare-earth elements and nickel-based oxide frameworks.
Key Properties
Cross-validated computational properties for BaNd2NiO5, 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 BaNd2NiO5. 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 BaNd2NiO5, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 2.00 | 0.0000 | -7.674 | 6.86 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0732 | -2.802 | — |
| — | — | 2.19 | 0.1048 | -2.904 | — |
| Immm (No. 71) | orthorhombic | — | — | 0.000 | — |
| Immm (No. 71) | orthorhombic | — | — | — | 7.09 |
| Immm (No. 71) | orthorhombic | — | — | — | 7.09 |
Applications
Where BaNd2NiO5 is used.
Frequently Asked Questions
Common questions about BaNd2NiO5, answered from cross-validated data.
What is BaNd2NiO5?
BaNd2NiO5 is a stable, semiconducting quaternary oxide containing barium, neodymium, and nickel.
What is BaNd2NiO5 used for?
What is the band gap of BaNd2NiO5?
Is BaNd2NiO5 a metal, semiconductor, or insulator?
Is BaNd2NiO5 thermodynamically stable?
What is the crystal structure of BaNd2NiO5?
What is the density of BaNd2NiO5?
How many polymorphs of BaNd2NiO5 are known?
What elements does BaNd2NiO5 contain?
Where does the data for BaNd2NiO5 come from?
How It Compares
As a distinct member of the nickelate family, BaNd2NiO5 serves as a critical reference point for understanding how the inclusion of neodymium and barium influences the semiconducting behavior of the lattice compared to simpler nickel-based oxides.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- 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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