LuIO
LuIO is a thermodynamically stable, wide-band-gap insulating compound containing lutetium, iodine, and oxygen.
About LuIO
LuIO is a distinct inorganic compound composed of lutetium, iodine, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material functions as a wide-band-gap insulator, a characteristic that makes it an interesting candidate for specialized electronic and optical applications. Its existence across multiple reported structures highlights its significance as a subject of ongoing crystallographic research.
Key Properties
Cross-validated computational properties for LuIO, 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 LuIO. 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 LuIO, 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 | 3.34 | 0.0000 | -2.907 | — |
| — | — | 3.32 | 0.0000 | -2.940 | — |
| — | — | 3.40 | 0.0139 | -2.926 | — |
| P4/nmm (No. 129) | tetragonal | 3.27 | 0.0319 | -6.632 | 7.67 |
| — | — | 3.52 | 0.0366 | -2.903 | — |
| — | — | 2.77 | 0.1789 | -2.761 | — |
| — | — | 1.89 | 0.2972 | -2.642 | — |
| — | — | 0.51 | 0.6120 | -2.328 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 7.72 |
| C2/m (No. 12) | monoclinic | — | — | — | 9.63 |
| C2/m (No. 12) | monoclinic | — | — | — | 9.91 |
| C2/m (No. 12) | monoclinic | — | — | — | 9.03 |
Applications
Where LuIO is used.
Frequently Asked Questions
Common questions about LuIO, answered from cross-validated data.
What is LuIO?
LuIO is a thermodynamically stable, wide-band-gap insulating compound containing lutetium, iodine, and oxygen.
What is LuIO used for?
What is the band gap of LuIO?
Is LuIO a metal, semiconductor, or insulator?
Is LuIO thermodynamically stable?
What is the crystal structure of LuIO?
How many polymorphs of LuIO are known?
What elements does LuIO contain?
Where does the data for LuIO come from?
How It Compares
As a unique inorganic phase, LuIO occupies a specialized niche in materials research. Without direct siblings in this specific chemical grouping, it serves as a foundational example of how rare-earth elements can combine with halides and oxygen to form stable, insulating structures.
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.
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