Ba3In2O6
Ba3In2O6 is a thermodynamically stable, semiconducting transparent conducting oxide used in the study and development of advanced electronic materials.
About Ba3In2O6
Ba3In2O6 is a complex oxide belonging to the class of transparent conducting materials. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement of barium, indium, and oxygen atoms that maintains structural integrity under standard conditions.
This semiconducting oxide is of significant interest for its electronic properties, which are essential for the development of next-generation optoelectronic components. Its position within the broader family of conducting oxides makes it a notable subject for research into transparent electronics and thin-film device architectures.
Key Properties
Cross-validated computational properties for Ba3In2O6, aggregated across 5 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 Ba3In2O6. 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 Ba3In2O6, 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. |
|---|---|---|---|---|---|
| — | — | 1.13 | 0.0000 | -2.357 | — |
| I4/mmm (No. 139) | tetragonal | 0.97 | 0.0000 | -2.343 | — |
| I4/mmm (No. 139) | tetragonal | 0.85 | 0.0000 | -6.226 | 6.32 |
| I4/mmm (No. 139) | tetragonal | 0.92 | — | -5.863 | 6.20 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.43 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.44 |
Applications
Where Ba3In2O6 is used.
Frequently Asked Questions
Common questions about Ba3In2O6, answered from cross-validated data.
What is Ba3In2O6?
Ba3In2O6 is a thermodynamically stable, semiconducting transparent conducting oxide used in the study and development of advanced electronic materials.
What is Ba3In2O6 used for?
What is the band gap of Ba3In2O6?
Is Ba3In2O6 a metal, semiconductor, or insulator?
Is Ba3In2O6 thermodynamically stable?
What is the crystal structure of Ba3In2O6?
How many polymorphs of Ba3In2O6 are known?
What elements does Ba3In2O6 contain?
Where does the data for Ba3In2O6 come from?
How It Compares
Within the transparent conducting oxides class.
Compared to widely recognized transparent conducting oxides like ZnO and BaSnO3, Ba3In2O6 offers a distinct structural complexity that differentiates it from simpler binary or perovskite-based systems. While materials like ZnGa2O4 are frequently studied for their specific wide-gap characteristics, Ba3In2O6 provides a unique chemical environment that expands the landscape of available semiconducting oxides for specialized electronic applications.
Related Compounds
Other Transparent Conducting Oxides 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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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)
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