Ba4I4O2
Ba4I4O2 is a thermodynamically stable, insulating crystalline compound composed of barium, iodine, and oxygen.
About Ba4I4O2
Ba4I4O2 is a complex inorganic compound composed of barium, iodine, and oxygen. As a wide-band-gap insulator, it exhibits distinct electronic characteristics that make it an interesting subject for fundamental materials research.
Its thermodynamic stability on the convex hull suggests a robust structural configuration. The existence of multiple reported structures across databases highlights its significance in the study of complex barium-based oxyhalides.
Key Properties
Cross-validated computational properties for Ba4I4O2, 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.
Reported Structures
Lowest-energy structures reported for Ba4I4O2, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 3.04 | 0.0000 | -4.844 | 4.88 |
| — | — | — | — | — | 4.78 |
| Ibam (No. 72) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.06 |
Frequently Asked Questions
Common questions about Ba4I4O2, answered from cross-validated data.
What is Ba4I4O2?
Ba4I4O2 is a thermodynamically stable, insulating crystalline compound composed of barium, iodine, and oxygen.
What is the band gap of Ba4I4O2?
Is Ba4I4O2 a metal, semiconductor, or insulator?
Is Ba4I4O2 thermodynamically stable?
What is the crystal structure of Ba4I4O2?
What is the density of Ba4I4O2?
How many polymorphs of Ba4I4O2 are known?
What elements does Ba4I4O2 contain?
Where does the data for Ba4I4O2 come from?
How It Compares
As a unique member of the barium oxyhalide family, Ba4I4O2 serves as a foundational example of how oxygen and iodine can coordinate with alkaline earth metals to form stable, insulating crystalline frameworks.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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