Ba5Nb4O15
Ba5Nb4O15 is a stable, semiconducting perovskite oxide used in the development of high-performance dielectric materials.
About Ba5Nb4O15
Ba5Nb4O15 is a complex perovskite oxide that occupies a stable position on the thermodynamic convex hull. Its structural integrity and semiconducting nature make it a significant subject of research within the broader family of barium-based complex oxides. The material is well-documented across multiple crystallographic databases, reflecting its importance in solid-state chemistry. Due to its balanced electronic properties, it serves as a foundational material for investigating dielectric performance in high-frequency electronic components. Its ability to maintain a stable phase under various conditions allows for precise tuning in device fabrication.
Key Properties
Cross-validated computational properties for Ba5Nb4O15, aggregated across 6 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 Ba5Nb4O15. 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 Ba5Nb4O15, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 2.60 | 0.0000 | -8.447 | 6.10 |
| P-3m1 (No. 164) | trigonal | 2.60 | 0.0000 | -3.094 | — |
| — | — | 2.78 | 0.0001 | -3.100 | — |
| — | — | 2.78 | 0.0003 | -3.099 | — |
| P-3m1 (No. 164) | trigonal | 2.79 | — | -7.859 | 6.04 |
| P-3m1 (No. 164) | trigonal | 2.79 | — | -7.859 | 6.04 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.98 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.29 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.29 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.10 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba5Nb4O15.
Applications
Where Ba5Nb4O15 is used.
Frequently Asked Questions
Common questions about Ba5Nb4O15, answered from cross-validated data.
What is Ba5Nb4O15?
Ba5Nb4O15 is a stable, semiconducting perovskite oxide used in the development of high-performance dielectric materials.
What is Ba5Nb4O15 used for?
What is the band gap of Ba5Nb4O15?
Is Ba5Nb4O15 a metal, semiconductor, or insulator?
Is Ba5Nb4O15 thermodynamically stable?
What is the crystal structure of Ba5Nb4O15?
What is the density of Ba5Nb4O15?
How many polymorphs of Ba5Nb4O15 are known?
How is Ba5Nb4O15 synthesized?
What elements does Ba5Nb4O15 contain?
Where does the data for Ba5Nb4O15 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse class of perovskite oxides, Ba5Nb4O15 stands out for its unique stoichiometry compared to the more common ABO3 structures like BaTiO3 or LaAlO3. While many of its siblings, such as LaMnO3 or LaCoO3, are heavily studied for their magnetic and catalytic properties, Ba5Nb4O15 is primarily valued for its dielectric stability and structural complexity, positioning it as a distinct alternative to the simpler transition-metal-based perovskites.
Related Compounds
Other Perovskite Oxides 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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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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