ScClO
ScClO is a metastable, insulating oxyhalide of scandium that is primarily studied for its electronic properties and structural characteristics.
About ScClO
ScClO is an insulating compound characterized by a wide electronic band gap. As a metastable material, it represents a specialized structural configuration within its chemical system, offering researchers a distinct platform for studying phase stability and electronic behavior in complex oxyhalides.
Its significance lies in its potential for specialized electronic applications where wide-gap insulators are required. The material is currently a subject of interest in computational and experimental studies aimed at understanding the structural diversity of scandium-based compounds.
Key Properties
Cross-validated computational properties for ScClO, 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 ScClO. 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 ScClO, 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. |
|---|---|---|---|---|---|
| — | — | 4.37 | 0.0000 | -3.220 | — |
| — | — | 3.66 | 0.0124 | -3.208 | — |
| P4/nmm (No. 129) | tetragonal | 3.84 | 0.0404 | -3.057 | — |
| P4/nmm (No. 129) | tetragonal | 3.82 | 0.0464 | -3.051 | — |
| — | — | 4.23 | 0.0753 | -3.145 | — |
| — | — | 4.24 | 0.1102 | -3.110 | — |
| — | — | 4.05 | 0.1256 | -3.094 | — |
| — | — | 3.42 | 0.1634 | -3.057 | — |
| P4/nmm (No. 129) | tetragonal | 3.92 | 0.2768 | -7.450 | 3.16 |
| P4/nmm (No. 129) | tetragonal | 2.67 | 0.7768 | -2.321 | — |
| F-43m (No. 216) | cubic | 2.09 | 0.7924 | -2.305 | — |
| P4/nmm (No. 129) | tetragonal | 2.63 | 0.9733 | -6.754 | 3.04 |
Applications
Where ScClO is used.
Frequently Asked Questions
Common questions about ScClO, answered from cross-validated data.
What is ScClO?
ScClO is a metastable, insulating oxyhalide of scandium that is primarily studied for its electronic properties and structural characteristics.
What is ScClO used for?
What is the band gap of ScClO?
Is ScClO a metal, semiconductor, or insulator?
Is ScClO thermodynamically stable?
What is the crystal structure of ScClO?
How many polymorphs of ScClO are known?
What elements does ScClO contain?
Where does the data for ScClO come from?
How It Compares
As a unique inorganic compound, ScClO occupies a specialized niche in materials science, serving as a reference point for investigating the stability landscape of scandium-based oxyhalides where few direct structural analogs exist.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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