YClO
YClO is a thermodynamically stable, wide-band-gap insulating compound containing yttrium, chlorine, and oxygen.
About YClO
YClO is a crystalline inorganic compound composed of yttrium, chlorine, and oxygen. As a wide-band-gap insulator, it exhibits robust electronic properties that make it a significant subject of study in materials science research. Its position on the convex hull confirms that it is a thermodynamically stable phase under standard conditions. The compound is characterized by a high degree of structural diversity, with numerous reported configurations across various databases, highlighting its complex coordination environment. This structural flexibility is a hallmark of its class, providing a foundation for potential functional applications in optoelectronics and dielectric materials.
Key Properties
Cross-validated computational properties for YClO, 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 YClO. 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 YClO, 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. |
|---|---|---|---|---|---|
| — | — | 4.48 | 0.0000 | -3.350 | — |
| R-3m (No. 166) | trigonal | 4.29 | 0.0000 | -3.320 | — |
| R-3m (No. 166) | trigonal | 4.28 | 0.0000 | -3.320 | — |
| P4/nmm (No. 129) | tetragonal | 5.09 | 0.0061 | -3.314 | — |
| — | — | 5.17 | 0.0446 | -3.305 | — |
| — | — | 5.19 | 0.0492 | -3.301 | — |
| — | — | 5.20 | 0.0612 | -3.289 | — |
| — | — | 5.22 | 0.0650 | -3.285 | — |
| R-3m (No. 166) | trigonal | 4.27 | 0.1084 | -7.738 | 3.93 |
| P4/nmm (No. 129) | tetragonal | 5.09 | 0.1552 | -7.691 | 4.63 |
| F-43m (No. 216) | cubic | 3.27 | 0.7083 | -2.611 | — |
| P4/nmm (No. 129) | tetragonal | 1.89 | 0.7211 | -2.599 | — |
Applications
Where YClO is used.
Frequently Asked Questions
Common questions about YClO, answered from cross-validated data.
What is YClO?
YClO is a thermodynamically stable, wide-band-gap insulating compound containing yttrium, chlorine, and oxygen.
What is YClO used for?
What is the band gap of YClO?
Is YClO a metal, semiconductor, or insulator?
Is YClO thermodynamically stable?
What is the crystal structure of YClO?
How many polymorphs of YClO are known?
What elements does YClO contain?
Where does the data for YClO come from?
How It Compares
As a stable oxyhalide, YClO serves as a representative example of the structural versatility found within yttrium-based insulating compounds. While it occupies a unique space in its chemical family, it shares the characteristic stability and insulating nature common to high-performance dielectric materials, serving as a benchmark for understanding how anionic substitution influences the lattice architecture of rare-earth compounds.
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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