BaH9IO5
BaH9IO5 is a wide-gap insulating compound that is theoretically stable enough to be a candidate for experimental synthesis.
About BaH9IO5
BaH9IO5 is an insulating compound characterized by a wide electronic band gap. Its structural composition suggests a complex arrangement of hydrogen, oxygen, and iodine coordinated with barium, positioning it as a distinct material within its chemical family.
As a thermodynamically near-hull phase, this compound is considered a viable target for laboratory synthesis. Its stability profile indicates that it could potentially be isolated under appropriate conditions, warranting further investigation into its physical and chemical properties.
Key Properties
Cross-validated computational properties for BaH9IO5, 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 BaH9IO5. 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 BaH9IO5, 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. |
|---|---|---|---|---|---|
| — | — | 3.96 | 0.0015 | -1.389 | — |
| P-1 (No. 2) | triclinic | 3.52 | 0.0194 | -5.130 | 2.88 |
| P-1 (No. 2) | triclinic | — | — | — | 2.88 |
| P-1 (No. 2) | triclinic | — | — | — | 2.96 |
| P-1 (No. 2) | triclinic | — | — | — | 3.01 |
| P-1 (No. 2) | triclinic | — | — | — | 2.98 |
| P-1 (No. 2) | triclinic | — | — | — | 2.90 |
Frequently Asked Questions
Common questions about BaH9IO5, answered from cross-validated data.
What is BaH9IO5?
BaH9IO5 is a wide-gap insulating compound that is theoretically stable enough to be a candidate for experimental synthesis.
What is the band gap of BaH9IO5?
Is BaH9IO5 a metal, semiconductor, or insulator?
Is BaH9IO5 thermodynamically stable?
What is the crystal structure of BaH9IO5?
What is the density of BaH9IO5?
How many polymorphs of BaH9IO5 are known?
What elements does BaH9IO5 contain?
Where does the data for BaH9IO5 come from?
How It Compares
As a unique inorganic compound, BaH9IO5 represents a specialized structural configuration within the broader landscape of barium-based oxy-iodides. While it currently stands as a singular entry in this specific compositional space, its potential for synthesis provides a foundational benchmark for future exploration of similar complex hydrated or oxygen-rich halide structures.
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)
- 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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