LaClO
LaClO is a thermodynamically stable, wide-band-gap insulating compound composed of lanthanum, chlorine, and oxygen.
About LaClO
LaClO is a stable inorganic compound that exhibits insulating electronic behavior. As a wide-band-gap material, it is characterized by its structural robustness and thermodynamic stability, positioning it as a significant candidate for specialized electronic and optical applications. Its presence on the convex hull underscores its chemical reliability under standard conditions. The material has been extensively documented across multiple databases, reflecting its importance in contemporary materials research. Its unique combination of lanthanum, chlorine, and oxygen provides a distinct framework for investigating ionic and electronic transport properties in solid-state systems.
Key Properties
Cross-validated computational properties for LaClO, 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 LaClO. 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 LaClO, 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. |
|---|---|---|---|---|---|
| — | — | 4.18 | 0.0000 | -3.434 | — |
| P4/nmm (No. 129) | tetragonal | 4.02 | 0.0000 | -3.422 | — |
| P4/nmm (No. 129) | tetragonal | 4.02 | 0.0000 | -3.422 | — |
| P4/nmm (No. 129) | tetragonal | 4.07 | 0.0277 | -7.311 | 5.39 |
| — | — | 4.17 | 0.0770 | -3.357 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.41 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.37 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.41 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.45 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.32 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.42 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LaClO.
Applications
Where LaClO is used.
Frequently Asked Questions
Common questions about LaClO, answered from cross-validated data.
What is LaClO?
LaClO is a thermodynamically stable, wide-band-gap insulating compound composed of lanthanum, chlorine, and oxygen.
What is LaClO used for?
What is the band gap of LaClO?
Is LaClO a metal, semiconductor, or insulator?
Is LaClO thermodynamically stable?
What is the crystal structure of LaClO?
How many polymorphs of LaClO are known?
How is LaClO synthesized?
What elements does LaClO contain?
Where does the data for LaClO come from?
How It Compares
As a distinct inorganic compound, LaClO serves as a foundational example of a stable oxyhalide. While it exists as a unique entity within its specific chemical grouping, it provides a critical benchmark for understanding the structural and electronic trends found in similar lanthanum-based insulating materials.
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)
- 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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