ZrCl2
ZrCl2 is a stable semiconducting zirconium chloride compound characterized by a high degree of structural diversity.
About ZrCl2
ZrCl2 is a zirconium-based halide that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the zirconium-chlorine system, offering significant interest for fundamental solid-state chemistry studies.
Its structural landscape is remarkably diverse, supported by extensive reporting across multiple crystallographic databases. This high degree of data richness makes it a valuable subject for researchers investigating the relationship between stoichiometry and electronic properties in transition metal halides.
Key Properties
Cross-validated computational properties for ZrCl2, 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 ZrCl2. 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 ZrCl2, 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. |
|---|---|---|---|---|---|
| — | — | 1.06 | 0.0000 | -1.883 | — |
| R3m (No. 160) | trigonal | 0.87 | 0.0000 | -1.762 | — |
| R3m (No. 160) | trigonal | 0.85 | 0.0000 | -6.135 | 4.03 |
| — | — | 0.00 | 0.0222 | -1.861 | — |
| — | — | 0.00 | 0.0668 | -1.816 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0738 | -6.061 | 3.56 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0827 | -1.679 | — |
| — | — | 0.00 | 0.2822 | -1.601 | — |
| — | — | 0.00 | 0.7747 | -1.108 | — |
| — | — | 0.00 | 1.0274 | -0.855 | — |
| — | — | 0.00 | 1.9539 | 0.071 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.58 |
Applications
Where ZrCl2 is used.
Frequently Asked Questions
Common questions about ZrCl2, answered from cross-validated data.
What is ZrCl2?
ZrCl2 is a stable semiconducting zirconium chloride compound characterized by a high degree of structural diversity.
What is ZrCl2 used for?
What is the band gap of ZrCl2?
Is ZrCl2 a metal, semiconductor, or insulator?
Is ZrCl2 thermodynamically stable?
What is the crystal structure of ZrCl2?
How many polymorphs of ZrCl2 are known?
What elements does ZrCl2 contain?
Where does the data for ZrCl2 come from?
How It Compares
As a stable semiconducting halide, ZrCl2 serves as a foundational reference point for understanding the structural and electronic evolution of zirconium-based compounds, representing a well-defined phase in its chemical class.
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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