BiIO4
BiIO4 is a stable, semiconducting inorganic compound composed of bismuth, iodine, and oxygen.
About BiIO4
BiIO4 is a bismuth-based iodate that exists as a thermodynamically stable phase on the convex hull. Its electronic character identifies it as a semiconductor, making it a subject of interest for researchers investigating functional inorganic materials with specific optoelectronic properties.
Given its status as a stable compound, it serves as a reliable candidate for experimental synthesis and characterization. The material is currently documented across multiple structural configurations, providing a foundation for understanding its behavior in various solid-state applications.
Key Properties
Cross-validated computational properties for BiIO4, 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 BiIO4. 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 BiIO4, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 2.39 | 0.0000 | -5.437 | 7.45 |
| — | — | 2.31 | 0.0000 | -1.073 | — |
| Pca21 (No. 29) | orthorhombic | — | — | — | 7.07 |
| Pca21 (No. 29) | orthorhombic | — | — | — | 7.25 |
| Pca21 (No. 29) | orthorhombic | — | — | — | 7.40 |
| Pca21 (No. 29) | orthorhombic | — | — | — | 7.66 |
Frequently Asked Questions
Common questions about BiIO4, answered from cross-validated data.
What is BiIO4?
BiIO4 is a stable, semiconducting inorganic compound composed of bismuth, iodine, and oxygen.
What is the band gap of BiIO4?
Is BiIO4 a metal, semiconductor, or insulator?
Is BiIO4 thermodynamically stable?
What is the crystal structure of BiIO4?
What is the density of BiIO4?
How many polymorphs of BiIO4 are known?
What elements does BiIO4 contain?
Where does the data for BiIO4 come from?
How It Compares
As a unique bismuth iodate, BiIO4 occupies a distinct position in the landscape of inorganic compounds. While it represents a specific stoichiometry within its chemical family, its stability and semiconducting nature distinguish it as a robust building block for further materials discovery.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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