Ba2MnNbO6
Ba2MnNbO6 is a semiconducting, lead-free complex oxide being investigated for its potential role in advanced piezoelectric and electronic applications.
About Ba2MnNbO6
Ba2MnNbO6 is a complex oxide belonging to the lead-free piezoelectric class. As a semiconducting material, it offers a distinct electronic profile compared to traditional insulating ferroelectrics, making it a subject of interest for researchers seeking to integrate functional properties into electronic systems.
Its status as a near-hull compound suggests that it is likely synthesizable under appropriate laboratory conditions. This stability, combined with its structural diversity, positions it as a candidate for exploring new piezoelectric and dielectric phenomena in lead-free oxide frameworks.
Key Properties
Cross-validated computational properties for Ba2MnNbO6, 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 Ba2MnNbO6. 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 Ba2MnNbO6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -2.810 | — |
| Pnma (No. 62) | orthorhombic | 1.16 | 0.0046 | -8.242 | 6.13 |
| C2/c (No. 15) | monoclinic | 1.15 | 0.0052 | -8.242 | 6.14 |
| I4/mmm (No. 139) | tetragonal | 0.81 | 0.0064 | -8.241 | 6.14 |
| I41/amd (No. 141) | tetragonal | 0.08 | 0.0165 | -8.230 | 6.17 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0274 | -8.220 | 6.16 |
| — | — | 0.44 | 0.0545 | -2.837 | — |
| — | — | 0.44 | 0.0545 | -2.837 | — |
| — | — | 0.00 | 0.0716 | -2.820 | — |
| — | — | 0.00 | 0.0718 | -2.820 | — |
| — | — | 0.00 | 0.0718 | -2.820 | — |
| R-3m (No. 166) | trigonal | — | — | — | 6.13 |
Applications
Where Ba2MnNbO6 is used.
Frequently Asked Questions
Common questions about Ba2MnNbO6, answered from cross-validated data.
What is Ba2MnNbO6?
Ba2MnNbO6 is a semiconducting, lead-free complex oxide being investigated for its potential role in advanced piezoelectric and electronic applications.
What is Ba2MnNbO6 used for?
What is the band gap of Ba2MnNbO6?
Is Ba2MnNbO6 a metal, semiconductor, or insulator?
Is Ba2MnNbO6 thermodynamically stable?
What is the crystal structure of Ba2MnNbO6?
What is the density of Ba2MnNbO6?
How many polymorphs of Ba2MnNbO6 are known?
What elements does Ba2MnNbO6 contain?
Where does the data for Ba2MnNbO6 come from?
How It Compares
Within the lead-free piezoelectrics class.
While Ba2MnNbO6 shares the perovskite-related lineage of well-established piezoelectric standards like BaTiO3 and KNbO3, it distinguishes itself through its semiconducting nature and complex cation arrangement. Unlike the widely utilized NaTaO3 or KTaO3, this compound incorporates manganese, which introduces unique electronic and magnetic possibilities that are not present in the more conventional, wide-gap insulating members of the lead-free class.
Related Compounds
Other Lead-Free Piezoelectrics in the database.
Data sources & attribution
- 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)
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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