Er2Hf2O7
Er2Hf2O7 is a wide-gap insulating oxide containing erbium and hafnium that is studied for its structural complexity and metastable nature.
About Er2Hf2O7
Er2Hf2O7 is a wide-gap insulating oxide composed of erbium, hafnium, and oxygen. As a complex oxide, it represents a specialized material system characterized by its insulating electronic nature and its metastable thermodynamic state, which makes it a subject of significant interest for structural and electronic research.
This compound is notable for its structural diversity, with multiple reported configurations documented across materials databases. Its unique combination of rare-earth and transition metal components positions it as a candidate for high-performance applications where thermal and electronic stability are critical.
Key Properties
Cross-validated computational properties for Er2Hf2O7, 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.
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 Er2Hf2O7. 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 Er2Hf2O7, 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 | 3.09 | 0.0221 | -3.824 | — |
| Fd-3m (No. 227) | cubic | 3.00 | 0.0267 | -9.800 | 9.34 |
| — | — | 3.03 | 0.0306 | -3.839 | — |
| — | — | — | — | — | 7.65 |
Applications
Where Er2Hf2O7 is used.
Frequently Asked Questions
Common questions about Er2Hf2O7, answered from cross-validated data.
What is Er2Hf2O7?
Er2Hf2O7 is a wide-gap insulating oxide containing erbium and hafnium that is studied for its structural complexity and metastable nature.
What is Er2Hf2O7 used for?
What is the band gap of Er2Hf2O7?
Is Er2Hf2O7 a metal, semiconductor, or insulator?
Is Er2Hf2O7 thermodynamically stable?
What is the crystal structure of Er2Hf2O7?
How many polymorphs of Er2Hf2O7 are known?
What elements does Er2Hf2O7 contain?
Where does the data for Er2Hf2O7 come from?
How It Compares
As a distinct oxide, Er2Hf2O7 serves as a representative example of complex rare-earth hafnates. While it lacks direct structural siblings in this context, it functions as a critical data point within the broader class of insulating oxides, demonstrating how stoichiometry and elemental composition influence the stability and structural variety of these ceramic materials.
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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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