Gd4O14Zr4
gadolinium zirconate · Gd2Zr2O7
Gd4O14Zr4 is a stable, insulating ceramic oxide used primarily for its ionic conductivity and thermal resistance in high-performance engineering applications.
About gadolinium zirconate
Gd4O14Zr4 is a complex oxide belonging to the fluorite-derived family of materials. As a wide-band-gap insulator, it exhibits structural characteristics that facilitate ionic transport, making it a subject of significant interest for high-temperature electrochemical applications.
Its thermodynamic stability near the hull suggests that it is a robust candidate for synthesis and long-term operation in demanding environments. The material is primarily utilized in advanced thermal management systems and as a solid electrolyte component due to its favorable defect chemistry.
Key Properties
Cross-validated computational properties for gadolinium zirconate, aggregated across 1 database.
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 Gd4O14Zr4. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Gd4O14Zr4, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Gd4O14Zr4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 2.78 | 0.0043 | -11.109 | 6.84 |
| P21/c (No. 14) | monoclinic | 3.15 | 0.0792 | -11.034 | 6.41 |
| Pmna (No. 53) | orthorhombic | 2.03 | 0.0851 | -11.028 | 6.66 |
| Imma (No. 74) | orthorhombic | 1.07 | 0.1819 | -10.931 | 6.78 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2728 | -10.840 | 6.90 |
| P1 (No. 1) | triclinic | 2.68 | 0.2807 | -10.832 | 5.13 |
| Fd-3m (No. 227) | cubic | 2.85 | — | -10.630 | 6.65 |
| Fd-3m (No. 227) | cubic | 0.15 | — | -10.349 | 6.89 |
| Fd-3m (No. 227) | cubic | 0.15 | — | -10.349 | 6.89 |
| Fd-3m (No. 227) | cubic | 0.15 | — | -10.349 | 6.89 |
| Fd-3m (No. 227) | cubic | 0.15 | — | -10.349 | 6.89 |
| Fd-3m (No. 227) | cubic | 0.15 | — | -10.349 | 6.89 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Gd4O14Zr4.
Applications
Where gadolinium zirconate is used.
Frequently Asked Questions
Common questions about gadolinium zirconate, answered from cross-validated data.
What is Gd4O14Zr4?
Gd4O14Zr4 is a stable, insulating ceramic oxide used primarily for its ionic conductivity and thermal resistance in high-performance engineering applications.
What is Gd4O14Zr4 used for?
What is the band gap of Gd4O14Zr4?
Is Gd4O14Zr4 a metal, semiconductor, or insulator?
What is the crystal structure of Gd4O14Zr4?
What is the density of Gd4O14Zr4?
How many polymorphs of Gd4O14Zr4 are known?
How is Gd4O14Zr4 synthesized?
What elements does Gd4O14Zr4 contain?
Where does the data for Gd4O14Zr4 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the class of fluorite-related zirconates, Gd4O14Zr4 serves as a critical bridge between the lanthanum-based variants like La4O14Zr4 and the yttrium-doped systems. While it shares the insulating nature of its siblings, its specific ionic conductivity profile and structural tolerance for dopants distinguish it from more rigid structures like CaZrO3, positioning it as a versatile choice for thermal barrier coating applications.
Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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