Nd2Zr2O7
Neodymium zirconate · Nd2Zr2O7
Nd2Zr2O7 is a stable, insulating ceramic material often investigated for its potential in high-temperature thermal protection systems.
About Neodymium zirconate
Neodymium zirconate is a complex oxide that crystallizes in a highly stable pyrochlore structure. As a wide-band-gap insulator, it exhibits excellent chemical and thermal robustness, making it a subject of significant interest for materials scientists investigating extreme-environment applications.
Its structural integrity and stability on the convex hull allow it to maintain consistent performance under demanding conditions. This compound is primarily utilized in research contexts focused on ion transport, thermal insulation, and the development of advanced ceramic materials for high-temperature engineering.
Key Properties
Cross-validated computational properties for Neodymium zirconate, 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.
Reported Structures
Lowest-energy structures reported for Nd2Zr2O7, 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 | 3.33 | 0.0000 | -9.412 | 6.31 |
| Pmma (No. 51) | orthorhombic | 2.57 | 0.2330 | -9.179 | 6.24 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.3664 | -9.046 | 6.35 |
| Fd-3m (No. 227) | Cubic | — | — | — | 6.15 |
| Fd-3m (No. 227) | Cubic | — | — | — | 6.68 |
| Fd-3m (No. 227) | Cubic | — | — | — | 6.37 |
| Fd-3m (No. 227) | — | — | — | — | — |
| Pmma (No. 51) | — | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Nd2Zr2O7.
Applications
Where Neodymium zirconate is used.
Frequently Asked Questions
Common questions about Neodymium zirconate, answered from cross-validated data.
What is Nd2Zr2O7?
Nd2Zr2O7 is a stable, insulating ceramic material often investigated for its potential in high-temperature thermal protection systems.
What is Nd2Zr2O7 used for?
What is the band gap of Nd2Zr2O7?
Is Nd2Zr2O7 a metal, semiconductor, or insulator?
Is Nd2Zr2O7 thermodynamically stable?
What is the crystal structure of Nd2Zr2O7?
What is the density of Nd2Zr2O7?
How many polymorphs of Nd2Zr2O7 are known?
How is Nd2Zr2O7 synthesized?
What elements does Nd2Zr2O7 contain?
Where does the data for Nd2Zr2O7 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive or magnetic perovskite-structured members of this class such as LaNiO3 or LaMnO3, Nd2Zr2O7 is characterized by its insulating nature and structural stability. While compounds like BaTiO3 are widely employed for their ferroelectric properties, this zirconate is valued more for its refractory characteristics and resistance to phase transformation compared to the more reactive transition-metal-based perovskites.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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