La2HfO5
La2HfO5 is an insulating, hafnium-based oxide material studied for its potential as a solid-state ionic conductor in advanced ceramic applications.
About La2HfO5
La2HfO5 belongs to the class of fluorite-derived oxide-ion conductors, characterized by its wide-band-gap insulating electronic structure. Its thermodynamic stability near the convex hull suggests it is a viable candidate for experimental synthesis and structural characterization.
This material is primarily investigated for its potential role in high-temperature electrochemical systems. By leveraging its oxide-ion transport properties, researchers aim to utilize such compounds in solid-state electrolytes and thermal barrier coatings where structural integrity and ionic mobility are critical.
Key Properties
Cross-validated computational properties for La2HfO5, 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.
Reported Structures
Lowest-energy structures reported for La2HfO5, 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 | 4.30 | 0.0238 | -9.538 | 6.68 |
| Pnma (No. 62) | orthorhombic | 4.14 | 0.0284 | -9.533 | 7.06 |
| Cmcm (No. 63) | orthorhombic | 3.72 | 0.0760 | -9.485 | 6.26 |
| C2/c (No. 15) | monoclinic | 4.20 | 0.0773 | -9.484 | 6.92 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.26 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.35 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.06 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.19 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.27 |
| C2/c (No. 15) | Monoclinic | — | — | — | 6.92 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.54 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.80 |
Applications
Where La2HfO5 is used.
Frequently Asked Questions
Common questions about La2HfO5, answered from cross-validated data.
What is La2HfO5?
La2HfO5 is an insulating, hafnium-based oxide material studied for its potential as a solid-state ionic conductor in advanced ceramic applications.
What is La2HfO5 used for?
What is the band gap of La2HfO5?
Is La2HfO5 a metal, semiconductor, or insulator?
Is La2HfO5 thermodynamically stable?
What is the crystal structure of La2HfO5?
What is the density of La2HfO5?
How many polymorphs of La2HfO5 are known?
What elements does La2HfO5 contain?
Where does the data for La2HfO5 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the family of fluorite-related oxides, La2HfO5 occupies a niche similar to Y2HfO5, sharing the hafnium-based framework that differentiates it from the more common zirconium-based counterparts like La2Zr2O7 or CaZrO3. While many of its siblings are extensively documented for their specific ionic conductivity profiles, La2HfO5 remains a compelling subject of study due to its distinct structural arrangement and stability profile relative to the broader zirconate and hafnate series.
Related Compounds
Other Fluorite Oxide-Ion Conductors 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.
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