LaIO
LaIO is a stable, insulating lanthanum oxyhalide compound characterized by its wide electronic band gap.
About LaIO
LaIO is a lanthanum-based oxyhalide that exhibits a wide-band-gap insulating electronic character. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. The compound has been characterized across multiple databases, reflecting significant interest in its structural diversity. Its unique combination of lanthanum, iodine, and oxygen provides a distinct chemical profile that is valuable for fundamental research into complex inorganic insulators.
Key Properties
Cross-validated computational properties for LaIO, 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 LaIO. 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 LaIO, 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 | 3.28 | 0.0000 | -6.846 | 5.60 |
| — | — | 3.27 | 0.0000 | -3.004 | — |
| P4/nmm (No. 129) | tetragonal | 3.25 | 0.0000 | -3.014 | — |
| — | — | 2.54 | 0.1238 | -2.880 | — |
| — | — | 3.02 | 0.1368 | -2.867 | — |
| — | — | 2.88 | 0.2043 | -2.800 | — |
| — | — | 2.47 | 0.2509 | -2.753 | — |
| — | — | 1.82 | 0.4042 | -2.600 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.97 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.61 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.57 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.53 |
Applications
Where LaIO is used.
Frequently Asked Questions
Common questions about LaIO, answered from cross-validated data.
What is LaIO?
LaIO is a stable, insulating lanthanum oxyhalide compound characterized by its wide electronic band gap.
What is LaIO used for?
What is the band gap of LaIO?
Is LaIO a metal, semiconductor, or insulator?
Is LaIO thermodynamically stable?
What is the crystal structure of LaIO?
What is the density of LaIO?
How many polymorphs of LaIO are known?
What elements does LaIO contain?
Where does the data for LaIO come from?
How It Compares
As a specialized oxyhalide, LaIO occupies a unique position in materials research. While it lacks direct structural siblings in this specific dataset, it serves as a critical reference point for understanding the stability and electronic behavior of lanthanum-based insulating compounds within the broader landscape of inorganic chemistry.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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