BaHIO
BaHIO is a stable, wide-gap insulating material composed of barium, hydrogen, iodine, and oxygen.
About BaHIO
BaHIO is a complex inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of barium, hydrogen, iodine, and oxygen atoms.
Its stability and wide-gap electronic profile make it an intriguing subject for fundamental research. While it remains an unclassified material, its existence across multiple structural databases highlights its significance in the broader landscape of complex quaternary solids.
Key Properties
Cross-validated computational properties for BaHIO, 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 BaHIO. 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 BaHIO, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.23 | 0.0000 | -1.955 | — |
| — | — | 4.20 | 0.0000 | -2.009 | — |
| Pnma (No. 62) | orthorhombic | 3.94 | 0.0201 | -4.981 | 4.49 |
| — | — | 4.18 | 0.0251 | -1.984 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.53 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.49 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.63 |
Frequently Asked Questions
Common questions about BaHIO, answered from cross-validated data.
What is BaHIO?
BaHIO is a stable, wide-gap insulating material composed of barium, hydrogen, iodine, and oxygen.
What is the band gap of BaHIO?
Is BaHIO a metal, semiconductor, or insulator?
Is BaHIO thermodynamically stable?
What is the crystal structure of BaHIO?
How many polymorphs of BaHIO are known?
What elements does BaHIO contain?
Where does the data for BaHIO come from?
How It Compares
As a unique quaternary compound, BaHIO occupies a distinct position in materials research. Without direct structural siblings in its immediate class, it serves as a standalone reference point for understanding the interplay between heavy alkaline earth metals and halogen-oxygen coordination environments.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
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