LaIO
Lanthanum oxyiodide is an inorganic compound consisting of lanthanum, oxygen, and iodine. It is primarily studied for its structural properties and potential utility in materials science research.
ILaO
Overview
Key Properties
Cross-validated computational properties for LaIO, 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.
3.29 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 2 space groups
Crystallography
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 | 3.29 | 0.0000 | -6.972 | 5.60 |
| No. 0 | unknown | — | — | — | 2.99 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.53 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.61 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.57 |
Uses
Applications
Where LaIO is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about LaIO, answered from cross-validated data.
What is LaIO?
Lanthanum oxyiodide is an inorganic compound consisting of lanthanum, oxygen, and iodine. It is primarily studied for its structural properties and potential utility in materials science research.
More questions
What is LaIO used for?
LaIO is used in materials science research and solid-state chemistry studies.
What is the band gap of LaIO?
LaIO has a DFT-computed band gap of 3.29 eV across 6 reported structures.
Is LaIO a metal, semiconductor, or insulator?
With a wide band gap up to 3.29 eV it is an insulator / wide-band-gap material.
Is LaIO thermodynamically stable?
Yes — LaIO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LaIO?
The lowest-energy reported polymorph of LaIO is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of LaIO?
The computed density of the ground-state structure of LaIO is 5.60 g/cm³.
How many polymorphs of LaIO are known?
6 structures of LaIO are reported across 4 databases, spanning 2 distinct space groups.
What elements does LaIO contain?
LaIO contains I, La, and O (3 elements).
Where does the data for LaIO come from?
LaIO data is cross-referenced from materials_project, cod, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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