CaZrO3
calcium zirconate · calcium metazirconate
Calcium zirconate is a stable, insulating perovskite oxide used primarily in high-temperature refractory and ceramic applications.
About calcium zirconate
Calcium zirconate is a robust perovskite oxide that maintains high thermodynamic stability. As a wide-band-gap insulator, it is prized for its chemical inertness and structural integrity under demanding environmental conditions.
This material serves as a critical component in advanced ceramics and refractory technology. Its ability to withstand extreme conditions makes it a reliable choice for industrial manufacturing processes where thermal and chemical resistance are paramount.
Key Properties
Cross-validated computational properties for calcium zirconate, aggregated across 2 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 CaZrO3. 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 CaZrO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.05 | 0.0000 | -3.590 | — |
| Pnma (No. 62) | orthorhombic | 3.83 | 0.0000 | -8.750 | 4.60 |
| — | — | 4.93 | 0.0006 | -3.516 | — |
| — | — | 4.09 | 0.0015 | -3.516 | — |
| R-3 (No. 148) | trigonal | 5.44 | 0.0189 | -8.731 | 4.34 |
| Pba2 (No. 32) | orthorhombic | 3.47 | 0.0254 | -8.724 | 4.39 |
| — | — | 3.92 | 0.0334 | -3.484 | — |
| — | — | 3.62 | 0.0759 | -3.441 | — |
| — | — | 3.84 | 0.0776 | -3.439 | — |
| — | — | 3.22 | 0.0842 | -3.433 | — |
| — | — | 3.61 | 0.1230 | -3.394 | — |
| — | — | 3.94 | 0.1282 | -3.389 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaZrO3.
Applications
Where calcium zirconate is used.
Frequently Asked Questions
Common questions about calcium zirconate, answered from cross-validated data.
What is CaZrO3?
Calcium zirconate is a stable, insulating perovskite oxide used primarily in high-temperature refractory and ceramic applications.
What is CaZrO3 used for?
What is the band gap of CaZrO3?
Is CaZrO3 a metal, semiconductor, or insulator?
Is CaZrO3 thermodynamically stable?
What is the crystal structure of CaZrO3?
How many polymorphs of CaZrO3 are known?
How is CaZrO3 synthesized?
What elements does CaZrO3 contain?
Where does the data for CaZrO3 come from?
How It Compares
Within the perovskite oxides class.
Unlike the electronically active and often metallic LaNiO3 or the multiferroic BiFeO3, CaZrO3 is characterized by its stable, insulating nature, positioning it as a structural workhorse within the perovskite family alongside the dielectric-focused BaTiO3.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze CaZrO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →