Ba4I6O
Ba4I6O is a thermodynamically stable, insulating crystalline compound containing barium, iodine, and oxygen.
About Ba4I6O
Ba4I6O is a complex inorganic compound composed of barium, iodine, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within its chemical system.
Characterized by its wide-band-gap insulating nature, this material is of interest for fundamental studies in solid-state chemistry. Its existence across multiple reported structures highlights its significance as a distinct crystalline phase in materials research.
Key Properties
Cross-validated computational properties for Ba4I6O, 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 Ba4I6O. 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 Ba4I6O, 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. |
|---|---|---|---|---|---|
| — | — | 4.05 | 0.0000 | -2.133 | — |
| P63mc (No. 186) | hexagonal | 4.02 | 0.0000 | -2.122 | — |
| P63mc (No. 186) | hexagonal | 3.98 | 0.1260 | -4.044 | 4.88 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.94 |
| P63mc (No. 186) | hexagonal | — | — | — | 5.15 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.94 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.81 |
Frequently Asked Questions
Common questions about Ba4I6O, answered from cross-validated data.
What is Ba4I6O?
Ba4I6O is a thermodynamically stable, insulating crystalline compound containing barium, iodine, and oxygen.
What is the band gap of Ba4I6O?
Is Ba4I6O a metal, semiconductor, or insulator?
Is Ba4I6O thermodynamically stable?
What is the crystal structure of Ba4I6O?
How many polymorphs of Ba4I6O are known?
What elements does Ba4I6O contain?
Where does the data for Ba4I6O come from?
How It Compares
As a unique compound within this specific chemical space, Ba4I6O serves as a benchmark for understanding the structural interplay between alkaline earth metals, halides, and oxygen, providing a stable reference point for future exploration of similar complex systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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