ZrCl2
Zirconium dichloride
Zirconium dichloride is a chemical compound composed of zirconium and chlorine. It is primarily utilized as a precursor or intermediate in specialized chemical synthesis and materials research.
ClZr
Overview
Key Properties
Cross-validated computational properties for ZrCl2, aggregated across 4 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.
1.05 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
191
4 databases, 30 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 1.05 | 0.0000 | -13.563 | 4.03 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0738 | -13.490 | 3.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.12 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.46 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.23 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.33 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.48 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.30 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.40 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.08 |
| R3m (No. 160) | Trigonal | — | — | — | 3.86 |
Uses
Applications
Where ZrCl2 is used.
Chemical synthesisMaterials science researchCatalysis studies
Reference
Frequently Asked Questions
Common questions about ZrCl2, answered from cross-validated data.
What is ZrCl2?
Zirconium dichloride is a chemical compound composed of zirconium and chlorine. It is primarily utilized as a precursor or intermediate in specialized chemical synthesis and materials research.
More questions
What is ZrCl2 used for?
ZrCl2 is used in chemical synthesis, materials science research, and catalysis studies.
What is the band gap of ZrCl2?
ZrCl2 has a DFT-computed band gap of 1.05 eV across 191 reported structures.
Is ZrCl2 a metal, semiconductor, or insulator?
With a band gap up to 1.05 eV it is a semiconductor.
Is ZrCl2 thermodynamically stable?
Yes — ZrCl2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZrCl2?
The lowest-energy reported polymorph of ZrCl2 is trigonal symmetry, space group R3m (No. 160).
What is the density of ZrCl2?
The computed density of the ground-state structure of ZrCl2 is 4.03 g/cm³.
How many polymorphs of ZrCl2 are known?
191 structures of ZrCl2 are reported across 4 databases, spanning 30 distinct space groups.
What elements does ZrCl2 contain?
ZrCl2 contains Cl and Zr (2 elements).
Where does the data for ZrCl2 come from?
ZrCl2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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