YbCl2
YbCl2 is a wide-band-gap insulating halide compound of ytterbium and chlorine that exhibits significant structural complexity.
About YbCl2
YbCl2 is an insulating compound characterized by a wide electronic band gap. As a halide, it represents a specific chemical arrangement of ytterbium and chlorine atoms that has been the subject of significant structural investigation across multiple databases. Its electronic properties categorize it as a dielectric material, which is typical for many rare-earth halides in this structural family. The compound is noted for its thermodynamic instability, as it sits above the hull in energy calculations, suggesting it may be difficult to synthesize or maintain in standard environments. Despite this, its varied structural manifestations provide valuable insights into the coordination chemistry of divalent ytterbium.
Key Properties
Cross-validated computational properties for YbCl2, 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 YbCl2. 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 YbCl2, 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. |
|---|---|---|---|---|---|
| — | — | 5.63 | 0.0000 | -2.738 | — |
| P42/mnm (No. 136) | tetragonal | 5.57 | 0.0000 | -2.596 | — |
| — | — | 5.65 | 0.0093 | -2.729 | — |
| — | — | 5.66 | 0.0093 | -2.729 | — |
| — | — | 5.65 | 0.0110 | -2.727 | — |
| — | — | 5.38 | 0.0343 | -2.704 | — |
| — | — | 5.59 | 0.0601 | -2.678 | — |
| — | — | 4.75 | 0.1261 | -2.612 | — |
| — | — | 4.69 | 0.1461 | -2.592 | — |
| P42/mnm (No. 136) | tetragonal | 5.40 | 0.1858 | -18.303 | 5.31 |
| — | — | 5.68 | 0.2206 | -2.518 | — |
| — | — | 0.00 | 1.6732 | -1.065 | — |
Applications
Where YbCl2 is used.
Frequently Asked Questions
Common questions about YbCl2, answered from cross-validated data.
What is YbCl2?
YbCl2 is a wide-band-gap insulating halide compound of ytterbium and chlorine that exhibits significant structural complexity.
What is YbCl2 used for?
What is the band gap of YbCl2?
Is YbCl2 a metal, semiconductor, or insulator?
Is YbCl2 thermodynamically stable?
How many polymorphs of YbCl2 are known?
What elements does YbCl2 contain?
Where does the data for YbCl2 come from?
How It Compares
As an unclassified compound with no direct siblings provided, YbCl2 serves as a distinct example of a rare-earth halide that challenges conventional stability expectations. Its position as a wide-gap insulator highlights the unique electronic behavior of ytterbium when coordinated with chlorine, distinguishing it from more common, highly stable ionic salts.
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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