YIO
YIO is a thermodynamically stable, wide-band-gap insulating ternary compound composed of yttrium, iodine, and oxygen.
About YIO
YIO is a distinct inorganic compound composed of yttrium, iodine, and oxygen. As a thermodynamically stable material situated on the convex hull, it exhibits robust structural integrity that makes it a subject of interest for fundamental materials research.
Characterized as a wide-band-gap insulator, this compound possesses electronic properties typical of materials that resist electrical conduction. With numerous reported structures across various databases, it represents a well-documented entry in the landscape of complex ternary oxides.
Key Properties
Cross-validated computational properties for YIO, aggregated across 3 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 YIO. 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 YIO, 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. |
|---|---|---|---|---|---|
| — | — | 3.67 | 0.0000 | -2.897 | — |
| P4/nmm (No. 129) | tetragonal | 3.50 | 0.0000 | -2.922 | — |
| — | — | 3.25 | 0.0058 | -2.891 | — |
| P4/nmm (No. 129) | tetragonal | 3.41 | 0.0348 | -7.249 | 5.23 |
| — | — | 3.31 | 0.0460 | -2.851 | — |
| R-3m (No. 166) | trigonal | 2.11 | 0.0597 | -2.863 | — |
| R-3m (No. 166) | trigonal | 2.24 | 0.0723 | -2.850 | — |
| R-3m (No. 166) | trigonal | 2.22 | 0.0992 | -7.185 | 5.27 |
| — | — | 2.77 | 0.1597 | -2.738 | — |
| — | — | 3.53 | 0.1976 | -2.700 | — |
| — | — | 2.34 | 0.2586 | -2.639 | — |
| — | — | 1.08 | 0.5224 | -2.375 | — |
Frequently Asked Questions
Common questions about YIO, answered from cross-validated data.
What is YIO?
YIO is a thermodynamically stable, wide-band-gap insulating ternary compound composed of yttrium, iodine, and oxygen.
What is the band gap of YIO?
Is YIO a metal, semiconductor, or insulator?
Is YIO thermodynamically stable?
What is the crystal structure of YIO?
How many polymorphs of YIO are known?
What elements does YIO contain?
Where does the data for YIO come from?
How It Compares
As a unique ternary compound, YIO occupies a specialized niche in materials science, serving as a reference point for understanding the interplay between yttrium, iodine, and oxygen in stable crystalline configurations.
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.
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