ZrO2
Zirconium dioxide · Zirconia
Zirconium dioxide is a white crystalline oxide that is highly resistant to heat and chemical corrosion. It is widely utilized as a high-performance ceramic material due to its exceptional mechanical strength and durability.
OZr
Overview
Key Properties
Cross-validated computational properties for Zirconium dioxide, 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.
2.86–4.19 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.
510
4 databases, 50 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZrO2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.53 | 0.0000 | -9.961 | 5.78 |
| Pbca (No. 61) | orthorhombic | 3.54 | 0.0095 | -9.952 | 5.78 |
| Pbca (No. 61) | orthorhombic | 3.58 | 0.0133 | -9.948 | 6.03 |
| Pca21 (No. 29) | orthorhombic | 3.69 | 0.0167 | -9.945 | 5.98 |
| P42/nmc (No. 137) | tetragonal | 3.85 | 0.0271 | -9.934 | 6.04 |
| Pnma (No. 62) | orthorhombic | 3.96 | 0.0280 | -9.934 | 5.71 |
| Pnma (No. 62) | orthorhombic | 3.21 | 0.0288 | -9.933 | 5.99 |
| P4/n (No. 85) | tetragonal | 3.42 | 0.0473 | -9.914 | 6.23 |
| I41/amd (No. 141) | tetragonal | 3.45 | 0.0482 | -9.913 | 4.75 |
| Fm-3m (No. 225) | cubic | 3.13 | 0.0557 | -9.906 | 6.21 |
| Pbca (No. 61) | orthorhombic | 3.72 | 0.0609 | -9.901 | 5.10 |
| P42/mnm (No. 136) | tetragonal | 3.43 | 0.0627 | -9.899 | 5.30 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting ZrO2.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Zirconium dioxide is used.
Dental crowns and bridgesOxygen sensorsThermal barrier coatingsCeramic knivesJewelry imitation diamonds
Reference
Frequently Asked Questions
Common questions about Zirconium dioxide, answered from cross-validated data.
What is ZrO2?
Zirconium dioxide is a white crystalline oxide that is highly resistant to heat and chemical corrosion. It is widely utilized as a high-performance ceramic material due to its exceptional mechanical strength and durability.
More questions
What is ZrO2 used for?
Zirconium dioxide (ZrO2) is used in dental crowns and bridges, oxygen sensors, thermal barrier coatings, ceramic knives, and jewelry imitation diamonds.
What is the band gap of ZrO2?
Zirconium dioxide (ZrO2) has a DFT-computed band gap of 2.86–4.19 eV across 510 reported structures.
Is ZrO2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.19 eV it is an insulator / wide-band-gap material.
Is ZrO2 thermodynamically stable?
Yes — Zirconium dioxide (ZrO2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZrO2?
The lowest-energy reported polymorph of Zirconium dioxide (ZrO2) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of ZrO2?
The computed density of the ground-state structure of Zirconium dioxide (ZrO2) is 5.78 g/cm³.
How many polymorphs of ZrO2 are known?
510 structures of ZrO2 are reported across 4 databases, spanning 50 distinct space groups.
How is ZrO2 synthesized?
Literature-reported routes for ZrO2 include sol-gel (10 procedures documented).
What elements does ZrO2 contain?
Zirconium dioxide (ZrO2) contains O and Zr (2 elements).
Where does the data for ZrO2 come from?
ZrO2 data is cross-referenced from materials_project, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze ZrO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →