Ba4Br2In2O6
Ba4Br2In2O6 is a thermodynamically stable semiconducting material composed of barium, bromine, indium, and oxygen.
About Ba4Br2In2O6
Ba4Br2In2O6 is a complex inorganic compound characterized by its semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material is of significant interest in solid-state chemistry due to its unique combination of barium, bromine, indium, and oxygen. Its stability and electronic nature make it a compelling subject for researchers investigating novel functional materials with tunable properties.
Key Properties
Cross-validated computational properties for Ba4Br2In2O6, aggregated across 3 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.
Reported Structures
Lowest-energy structures reported for Ba4Br2In2O6, 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/nmm (No. 129) | tetragonal | 1.82 | 0.0000 | -5.858 | 5.87 |
| — | — | — | — | — | 5.68 |
| P4/nmm (No. 129) | — | — | — | — | — |
| — | — | — | — | — | 5.68 |
Frequently Asked Questions
Common questions about Ba4Br2In2O6, answered from cross-validated data.
What is Ba4Br2In2O6?
Ba4Br2In2O6 is a thermodynamically stable semiconducting material composed of barium, bromine, indium, and oxygen.
What is the band gap of Ba4Br2In2O6?
Is Ba4Br2In2O6 a metal, semiconductor, or insulator?
Is Ba4Br2In2O6 thermodynamically stable?
What is the crystal structure of Ba4Br2In2O6?
What is the density of Ba4Br2In2O6?
How many polymorphs of Ba4Br2In2O6 are known?
What elements does Ba4Br2In2O6 contain?
Where does the data for Ba4Br2In2O6 come from?
How It Compares
As a distinct inorganic compound, Ba4Br2In2O6 occupies a unique position in materials science research. While it does not share a direct structural family with other common compounds in this database, its stability and semiconducting character position it as a valuable reference point for exploring complex quaternary oxides and halides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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