ZrCl3
ZrCl3 is a thermodynamically stable semiconducting binary halide compound of zirconium and chlorine.
About ZrCl3
ZrCl3 is a stable binary halide compound composed of zirconium and chlorine. As a semiconducting material, it represents a significant point of study within the broader landscape of transition metal halides, characterized by its presence on the convex hull of stability. Its structural chemistry is well-documented, reflecting a robust arrangement that is highly favored in solid-state synthesis.
The compound is primarily utilized in fundamental materials science research to probe the electronic behavior of low-dimensional halides. Because it is thermodynamically stable, it serves as a reliable reference point for experimentalists investigating the coordination chemistry of zirconium and the potential for electronic tuning in metal-halide systems.
Key Properties
Cross-validated computational properties for ZrCl3, 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 ZrCl3. 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 ZrCl3, 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. |
|---|---|---|---|---|---|
| — | — | 0.41 | 0.0000 | -2.000 | — |
| P-1 (No. 2) | triclinic | 0.37 | 0.0000 | -5.738 | 3.04 |
| P63/mcm (No. 193) | hexagonal | 0.06 | 0.0080 | -1.814 | — |
| P-1 (No. 2) | triclinic | 0.32 | 0.0091 | -1.813 | — |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0107 | -5.727 | 2.93 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0239 | -5.714 | 1.92 |
| — | — | 0.00 | 0.0394 | -1.961 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0497 | -1.772 | — |
| P-31m (No. 162) | trigonal | 0.00 | 0.0563 | -1.766 | — |
| C2/m (No. 12) | monoclinic | 0.07 | 0.0643 | -5.673 | 2.75 |
| P-31m (No. 162) | trigonal | 0.00 | 0.0809 | -5.657 | 2.92 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0818 | -5.656 | 2.95 |
Applications
Where ZrCl3 is used.
Frequently Asked Questions
Common questions about ZrCl3, answered from cross-validated data.
What is ZrCl3?
ZrCl3 is a thermodynamically stable semiconducting binary halide compound of zirconium and chlorine.
What is ZrCl3 used for?
What is the band gap of ZrCl3?
Is ZrCl3 a metal, semiconductor, or insulator?
Is ZrCl3 thermodynamically stable?
What is the crystal structure of ZrCl3?
What is the density of ZrCl3?
How many polymorphs of ZrCl3 are known?
What elements does ZrCl3 contain?
Where does the data for ZrCl3 come from?
How It Compares
As a stable binary halide, ZrCl3 serves as a foundational example of zirconium-based semiconductors, providing a baseline for understanding how metal-halogen bonding influences electronic properties in the absence of more complex ternary or quaternary architectures.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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