Ba2HoNbO6
Ba2HoNbO6 is a stable, semiconducting complex oxide used in the research and development of sustainable, lead-free piezoelectric materials.
About Ba2HoNbO6
Ba2HoNbO6 is a complex perovskite oxide that stands out for its thermodynamic stability, residing on the convex hull. As a semiconducting material, it represents a specialized niche within the broader family of oxide ceramics, offering unique structural and electronic properties derived from its specific arrangement of barium, holmium, niobium, and oxygen atoms. Its stability makes it a compelling subject for researchers investigating robust, lead-free alternatives in functional material design. The compound is primarily studied for its potential role in electronic and electromechanical applications where environmental safety and material longevity are paramount. By avoiding lead, it aligns with modern efforts to develop sustainable, high-performance piezoelectric components for sensors and actuators.
Key Properties
Cross-validated computational properties for Ba2HoNbO6, aggregated across 4 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 Ba2HoNbO6. 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 Ba2HoNbO6, 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. |
|---|---|---|---|---|---|
| — | — | 3.23 | 0.0000 | -3.312 | — |
| Fm-3m (No. 225) | cubic | 2.92 | 0.0000 | -3.322 | — |
| Fm-3m (No. 225) | cubic | 2.86 | 0.0000 | -8.291 | 6.70 |
| — | — | 3.22 | 0.0002 | -3.312 | — |
| — | — | 3.23 | 0.0027 | -3.309 | — |
| — | — | 3.21 | 0.0033 | -3.308 | — |
| — | — | 3.06 | 0.0047 | -3.307 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.73 |
Applications
Where Ba2HoNbO6 is used.
Frequently Asked Questions
Common questions about Ba2HoNbO6, answered from cross-validated data.
What is Ba2HoNbO6?
Ba2HoNbO6 is a stable, semiconducting complex oxide used in the research and development of sustainable, lead-free piezoelectric materials.
What is Ba2HoNbO6 used for?
What is the band gap of Ba2HoNbO6?
Is Ba2HoNbO6 a metal, semiconductor, or insulator?
Is Ba2HoNbO6 thermodynamically stable?
What is the crystal structure of Ba2HoNbO6?
How many polymorphs of Ba2HoNbO6 are known?
What elements does Ba2HoNbO6 contain?
Where does the data for Ba2HoNbO6 come from?
How It Compares
Within the lead-free piezoelectrics class.
While BaTiO3 remains the industry standard for lead-free piezoelectric applications due to its well-documented ferroelectric behavior, Ba2HoNbO6 offers a distinct alternative through its complex double-perovskite structure. Unlike simpler niobates such as NaNbO3 or KNbO3, which are often characterized by complex phase transitions, Ba2HoNbO6 provides a stable, ordered lattice that can be tuned for specific semiconducting and electromechanical responses, serving as a specialized candidate for high-stability electronic environments.
Related Compounds
Other Lead-Free Piezoelectrics 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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