Cr3O8
Cr3O8 is a metastable semiconducting oxide utilized in advanced research for its unique electronic and catalytic properties.
About Cr3O8
Cr3O8 is a semiconducting oxide that exists in a metastable state, distinguishing it as a material of significant interest for researchers investigating non-equilibrium phase behavior. Its unique electronic character and structural complexity make it a subject of ongoing study within the broader family of spinel-related oxides.
Because of its specific arrangement of chromium and oxygen atoms, this compound is explored for its potential in catalytic processes where surface reactivity and electronic transport are critical. Its metastability suggests that synthesis conditions play a vital role in stabilizing the material for practical use in specialized chemical environments.
Key Properties
Cross-validated computational properties for Cr3O8, 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 Cr3O8. 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 Cr3O8, 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 | 0.59 | 0.0466 | -7.883 | 2.88 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0493 | -7.881 | 2.80 |
| Pnnm (No. 58) | orthorhombic | 0.33 | 0.0540 | -7.876 | 3.15 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0624 | -1.754 | — |
| — | — | 0.55 | 0.1119 | -1.618 | — |
| C2/m (No. 12) | monoclinic | 0.11 | 0.1410 | -7.789 | 3.24 |
| — | — | 0.23 | 0.2270 | -1.502 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3478 | -7.582 | 3.18 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3579 | -1.458 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3579 | -1.458 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3768 | -7.553 | 3.16 |
| C2/m (No. 12) | monoclinic | 0.59 | — | -6.882 | 2.91 |
Applications
Where Cr3O8 is used.
Frequently Asked Questions
Common questions about Cr3O8, answered from cross-validated data.
What is Cr3O8?
Cr3O8 is a metastable semiconducting oxide utilized in advanced research for its unique electronic and catalytic properties.
What is Cr3O8 used for?
What is the band gap of Cr3O8?
Is Cr3O8 a metal, semiconductor, or insulator?
Is Cr3O8 thermodynamically stable?
What is the crystal structure of Cr3O8?
What is the density of Cr3O8?
How many polymorphs of Cr3O8 are known?
What elements does Cr3O8 contain?
Where does the data for Cr3O8 come from?
How It Compares
Within the diverse class of spinel and transition metal oxides, Cr3O8 occupies a distinct niche compared to more common, highly stable insulators like Al2O3 or MgAl2O4. While materials such as NiO and ZnO are widely utilized for their robust semiconducting properties in industrial catalysis, Cr3O8 offers a different structural profile that researchers leverage to explore catalytic pathways unavailable to its more thermodynamically stable counterparts.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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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