Cr3O5
Cr3O5 is a semiconducting chromium oxide catalyst that is studied for its potential chemical reactivity despite its inherent thermodynamic instability.
About Cr3O5
Cr3O5 is a semiconducting oxide that belongs to the broader family of spinel-related catalysts. It is characterized by a complex structural arrangement, with multiple reported configurations reflecting its intricate chemistry within the chromium-oxygen system. While it is an interesting subject for materials science research, it is noted for being thermodynamically unstable relative to other phases in its compositional space.
Because of its electronic properties, this compound is primarily investigated for its potential role in catalytic processes. Its ability to facilitate chemical reactions makes it a candidate for specialized industrial applications where semiconducting oxides are required to manage electron transfer or surface reactivity.
Key Properties
Cross-validated computational properties for Cr3O5, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cr3O5. 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 Cr3O5, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.3556 | -1.752 | — |
| P1 (No. 1) | triclinic | 0.70 | 0.3602 | -8.599 | 3.58 |
| Pm (No. 6) | monoclinic | — | — | — | 5.13 |
| Cm (No. 8) | monoclinic | — | — | — | 5.37 |
| P-62m (No. 189) | hexagonal | — | — | — | 6.45 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.57 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.56 |
| Cm (No. 8) | monoclinic | — | — | — | 4.47 |
| P-62m (No. 189) | hexagonal | — | — | — | 5.93 |
| P-62m (No. 189) | hexagonal | — | — | — | 5.32 |
| P-62m (No. 189) | hexagonal | — | — | — | 5.99 |
Applications
Where Cr3O5 is used.
Frequently Asked Questions
Common questions about Cr3O5, answered from cross-validated data.
What is Cr3O5?
Cr3O5 is a semiconducting chromium oxide catalyst that is studied for its potential chemical reactivity despite its inherent thermodynamic instability.
What is Cr3O5 used for?
What is the band gap of Cr3O5?
Is Cr3O5 a metal, semiconductor, or insulator?
Is Cr3O5 thermodynamically stable?
What is the crystal structure of Cr3O5?
How many polymorphs of Cr3O5 are known?
What elements does Cr3O5 contain?
Where does the data for Cr3O5 come from?
How It Compares
Unlike highly stable and widely utilized spinel members such as MgAl2O4 or simple binary oxides like NiO and ZnO, Cr3O5 exists in a more precarious thermodynamic state. While materials like LaMnO3 or LaNiO3 are frequently employed for their robust perovskite-based catalytic activity, Cr3O5 represents a more challenging, less conventional member of the oxide catalyst class that requires careful synthesis due to its position above the stability hull.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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