BaLaMn2O6
BaLaMn2O6 is a semiconducting complex oxide containing barium, lanthanum, and manganese that is frequently studied for its diverse structural configurations.
About BaLaMn2O6
BaLaMn2O6 is a complex oxide composed of barium, lanthanum, manganese, and oxygen. As a semiconducting material, it represents a specific arrangement of transition metal and rare-earth elements that has been the subject of extensive structural investigation across multiple research databases. The compound exists in a state that suggests it is not thermodynamically favored under standard conditions, positioning it as a metastable phase. Its electronic behavior is defined by its semiconducting nature, which makes it a point of interest for researchers studying the interplay between structural geometry and charge transport in complex oxide systems.
Key Properties
Cross-validated computational properties for BaLaMn2O6, 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 BaLaMn2O6. 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 BaLaMn2O6, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0006 | -2.687 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0245 | -2.663 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0250 | -2.662 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1099 | -8.217 | 6.42 |
| — | — | 0.00 | 0.1274 | -2.650 | — |
| Cc (No. 9) | monoclinic | 0.04 | 0.1514 | -8.176 | 6.34 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1551 | -8.172 | 6.44 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1670 | -8.160 | 6.49 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.1762 | -8.151 | 6.45 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 7.04 |
| F-43m (No. 216) | cubic | — | — | — | 6.82 |
| Cc (No. 9) | monoclinic | — | — | — | 6.63 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaLaMn2O6.
Applications
Where BaLaMn2O6 is used.
Frequently Asked Questions
Common questions about BaLaMn2O6, answered from cross-validated data.
What is BaLaMn2O6?
BaLaMn2O6 is a semiconducting complex oxide containing barium, lanthanum, and manganese that is frequently studied for its diverse structural configurations.
What is BaLaMn2O6 used for?
What is the band gap of BaLaMn2O6?
Is BaLaMn2O6 a metal, semiconductor, or insulator?
Is BaLaMn2O6 thermodynamically stable?
What is the crystal structure of BaLaMn2O6?
How many polymorphs of BaLaMn2O6 are known?
How is BaLaMn2O6 synthesized?
What elements does BaLaMn2O6 contain?
Where does the data for BaLaMn2O6 come from?
How It Compares
As a unique complex oxide, BaLaMn2O6 serves as a specialized case study for how manganese-based perovskite-like structures accommodate large cations like barium and lanthanum. While many similar oxides are synthesized for their magnetic or catalytic properties, this specific stoichiometry is noted for its structural complexity and its position relative to the thermodynamic ground state, highlighting the challenges in stabilizing such multi-element arrangements.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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