BaNd2CuO5
BaNd2CuO5 is a semiconducting copper-based oxide that serves as a structurally significant member of the cuprate family.
About BaNd2CuO5
BaNd2CuO5 is a complex oxide belonging to the cuprate family, characterized by its semiconducting electronic nature. As a material situated near the thermodynamic hull, it represents a stable configuration that is highly relevant for researchers investigating the structural evolution of copper-based systems.
This compound serves as a critical reference point in the study of cuprate phases. Its existence within the broader landscape of copper oxides highlights the delicate balance of stoichiometry required to maintain structural integrity in these multi-element systems.
Key Properties
Cross-validated computational properties for BaNd2CuO5, 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 BaNd2CuO5. 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 BaNd2CuO5, 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. |
|---|---|---|---|---|---|
| — | — | 1.66 | 0.0000 | -2.842 | — |
| P4/mbm (No. 127) | tetragonal | 0.69 | 0.0000 | -2.825 | — |
| P4/mbm (No. 127) | tetragonal | 0.58 | 0.0210 | -7.442 | 7.02 |
| — | — | 0.00 | 0.0417 | -2.800 | — |
| P4/mbm (No. 127) | tetragonal | — | — | — | 7.25 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 7.02 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 7.23 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 7.29 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 7.52 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 7.23 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaNd2CuO5.
Applications
Where BaNd2CuO5 is used.
Frequently Asked Questions
Common questions about BaNd2CuO5, answered from cross-validated data.
What is BaNd2CuO5?
BaNd2CuO5 is a semiconducting copper-based oxide that serves as a structurally significant member of the cuprate family.
What is BaNd2CuO5 used for?
What is the band gap of BaNd2CuO5?
Is BaNd2CuO5 a metal, semiconductor, or insulator?
Is BaNd2CuO5 thermodynamically stable?
What is the crystal structure of BaNd2CuO5?
How many polymorphs of BaNd2CuO5 are known?
How is BaNd2CuO5 synthesized?
What elements does BaNd2CuO5 contain?
Where does the data for BaNd2CuO5 come from?
How It Compares
Within the cuprate superconductors class.
Within the diverse class of cuprate superconductors, BaNd2CuO5 occupies a distinct position compared to more well-known members like La2CuO4. While many cuprates are famous for their metallic or superconducting properties, this specific phase maintains a semiconducting character, serving as a structural counterpart to simpler binary or ternary oxides like BaCuO2 or CaCuO2.
Related Compounds
Other Cuprate Superconductors 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)
- 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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