Cr2Hf2O8
Cr2Hf2O8 is a metastable, semiconducting spinel oxide used in research for its potential catalytic properties.
About Cr2Hf2O8
Cr2Hf2O8 is a semiconducting complex oxide that belongs to the broader family of spinel-structured materials. Its composition, incorporating both chromium and hafnium, positions it as an intriguing candidate for specialized catalytic processes where specific electronic states are required to facilitate surface reactions.
As a metastable compound, it represents a unique structural configuration that is distinct from more common, highly stable oxides. Its existence across multiple reported structures suggests significant interest in its potential for tuning catalytic activity through structural manipulation and defect engineering.
Key Properties
Cross-validated computational properties for Cr2Hf2O8, 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 Cr2Hf2O8, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.14 | 0.0561 | -9.545 | 7.22 |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.0607 | -9.540 | 7.24 |
| — | — | — | — | — | 6.21 |
| I41/amd (No. 141) | — | — | — | — | — |
| P2/c (No. 13) | — | — | — | — | — |
| I41/a (No. 88) | — | — | — | — | — |
| I41/a (No. 88) | — | — | — | — | — |
| P2/c (No. 13) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
Applications
Where Cr2Hf2O8 is used.
Frequently Asked Questions
Common questions about Cr2Hf2O8, answered from cross-validated data.
What is Cr2Hf2O8?
Cr2Hf2O8 is a metastable, semiconducting spinel oxide used in research for its potential catalytic properties.
What is Cr2Hf2O8 used for?
What is the band gap of Cr2Hf2O8?
Is Cr2Hf2O8 a metal, semiconductor, or insulator?
Is Cr2Hf2O8 thermodynamically stable?
What is the crystal structure of Cr2Hf2O8?
What is the density of Cr2Hf2O8?
How many polymorphs of Cr2Hf2O8 are known?
What elements does Cr2Hf2O8 contain?
Where does the data for Cr2Hf2O8 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized binary oxides such as ZnO or Al2O3, Cr2Hf2O8 exists in a metastable state, which often allows for more reactive surface sites compared to the more inert, traditional spinel MgAl2O4. While perovskite-structured catalysts like LaMnO3 or LaNiO3 are frequently studied for their redox capabilities, Cr2Hf2O8 offers a different structural framework that may provide unique selectivity in chemical transformations.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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