BiIO
BiIO is a stable, semiconducting inorganic compound containing bismuth, iodine, and oxygen.
About BiIO
BiIO is a distinct inorganic compound composed of bismuth, iodine, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement that has been extensively documented across multiple materials databases.
This material exhibits semiconducting electronic character, making it a subject of interest for researchers investigating optoelectronic properties and light-harvesting systems. Its stability and well-defined structural profile provide a reliable foundation for exploring its behavior in various solid-state environments.
Key Properties
Cross-validated computational properties for BiIO, aggregated across 6 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 BiIO. 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 BiIO, 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 | 1.48 | 0.0000 | -1.089 | — |
| — | — | 1.74 | 0.0000 | -1.166 | — |
| — | — | 1.78 | 0.0075 | -1.158 | — |
| P4/nmm (No. 129) | tetragonal | 1.58 | 0.0116 | -1.078 | — |
| P4/nmm (No. 129) | tetragonal | 1.48 | 0.0441 | -4.663 | 7.59 |
| — | — | 1.66 | 0.0476 | -1.118 | — |
| — | — | 2.17 | 0.0837 | -1.082 | — |
| — | — | 1.84 | 0.0969 | -1.069 | — |
| — | — | 0.00 | 0.0977 | -1.068 | — |
| — | — | 1.98 | 0.1002 | -1.065 | — |
| — | — | 1.52 | 0.1091 | -1.057 | — |
| — | — | 1.73 | 0.1659 | -1.000 | — |
Applications
Where BiIO is used.
Frequently Asked Questions
Common questions about BiIO, answered from cross-validated data.
What is BiIO?
BiIO is a stable, semiconducting inorganic compound containing bismuth, iodine, and oxygen.
What is BiIO used for?
What is the band gap of BiIO?
Is BiIO a metal, semiconductor, or insulator?
Is BiIO thermodynamically stable?
What is the crystal structure of BiIO?
How many polymorphs of BiIO are known?
What elements does BiIO contain?
Where does the data for BiIO come from?
How It Compares
As a unique inorganic phase, BiIO stands as a distinct entry in the landscape of bismuth-based oxyhalides. It serves as a foundational example of how combining heavy metal cations with chalcogen and halogen anions can yield stable, semiconducting architectures suitable for further functional investigation.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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