Cr2O5
Cr2O5 is a metastable, semiconducting transition metal oxide used in specialized catalytic applications.
About Cr2O5
Cr2O5 is a metastable semiconducting oxide that belongs to the broader family of spinel-related catalysts. Its electronic character and structural complexity make it a subject of significant interest for researchers investigating non-equilibrium phase behavior in transition metal oxides.
Because of its metastable nature, this compound is often studied for its potential to facilitate specific surface reactions that more stable oxides cannot achieve. Its role in catalysis is defined by its ability to provide active sites that are highly sensitive to environmental conditions, making it a specialized candidate for targeted chemical synthesis.
Key Properties
Cross-validated computational properties for Cr2O5, aggregated across 5 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 Cr2O5. 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 Cr2O5, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.48 | 0.0278 | -1.852 | — |
| Pmmn (No. 59) | orthorhombic | 0.48 | 0.0278 | -1.852 | — |
| Cmcm (No. 63) | orthorhombic | 0.42 | 0.0565 | -1.823 | — |
| Cmcm (No. 63) | orthorhombic | 0.44 | 0.0571 | -1.822 | — |
| P212121 (No. 19) | orthorhombic | 0.52 | 0.0574 | -8.015 | 2.92 |
| Cmcm (No. 63) | orthorhombic | 0.64 | 0.1084 | -7.964 | 2.60 |
| Pmmn (No. 59) | orthorhombic | 0.52 | 0.1104 | -7.962 | 3.18 |
| — | — | 0.33 | 0.1573 | -1.655 | — |
| — | — | 0.75 | 0.2242 | -1.588 | — |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.2814 | -7.791 | 3.24 |
| — | — | 0.43 | 0.2957 | -1.516 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 3.25 |
Applications
Where Cr2O5 is used.
Patent Landscape
1 patent reference Cr2O5 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7276226 | Chromium dioxide (CrO2) and composites of chromium dioxide and other oxides of chromium such as CrO2/Cr2O3 and | — | — |
Frequently Asked Questions
Common questions about Cr2O5, answered from cross-validated data.
What is Cr2O5?
Cr2O5 is a metastable, semiconducting transition metal oxide used in specialized catalytic applications.
What is Cr2O5 used for?
What is the band gap of Cr2O5?
Is Cr2O5 a metal, semiconductor, or insulator?
Is Cr2O5 thermodynamically stable?
What is the crystal structure of Cr2O5?
What is the density of Cr2O5?
How many polymorphs of Cr2O5 are known?
What elements does Cr2O5 contain?
Where does the data for Cr2O5 come from?
How It Compares
Unlike the highly stable and widely utilized MgAl2O4 spinel or the simple binary oxides like NiO and ZnO, Cr2O5 exists in a metastable state that requires careful synthesis control. While siblings such as LaMnO3 or LaNiO3 are frequently employed in stable perovskite-based catalytic cycles, Cr2O5 offers a distinct, more reactive surface environment that differentiates it from the more robust, conventionally stable members of the oxide class.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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