CrBiO4
CrBiO4 is a metastable, semiconducting spinel oxide catalyst utilized in research for its unique electronic properties and potential in specialized catalytic processes.
About CrBiO4
CrBiO4 is a complex oxide categorized within the spinel oxide catalyst family. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating charge transfer processes in catalytic environments. Its metastable nature suggests that it can be synthesized under specific conditions to access unique structural configurations that are not found in more stable, naturally occurring oxides. This metastability is often leveraged in materials science to tune reactivity for targeted chemical transformations. The compound is primarily studied for its potential in heterogeneous catalysis where its specific electronic structure can facilitate redox reactions. By providing a distinct coordination environment for the constituent metal ions, CrBiO4 serves as a model system for understanding how structural metastability influences the efficiency and selectivity of catalytic pathways in industrial and environmental chemistry.
Key Properties
Cross-validated computational properties for CrBiO4, 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 CrBiO4. 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 CrBiO4, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -1.742 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0125 | -1.729 | — |
| — | — | 0.24 | 0.0285 | -1.671 | — |
| P2/c (No. 13) | monoclinic | 0.51 | 0.0298 | -7.314 | 5.89 |
| — | — | 0.00 | 0.0390 | -1.660 | — |
| Fddd (No. 70) | orthorhombic | 0.54 | 0.0494 | -7.294 | 6.13 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0524 | -7.291 | 6.12 |
| P21/c (No. 14) | monoclinic | 1.12 | 0.0568 | -7.287 | 6.26 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.26 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.81 |
| I41/amd (No. 141) | tetragonal | — | — | — | 6.31 |
| I41/amd (No. 141) | tetragonal | — | — | — | 6.68 |
Applications
Where CrBiO4 is used.
Frequently Asked Questions
Common questions about CrBiO4, answered from cross-validated data.
What is CrBiO4?
CrBiO4 is a metastable, semiconducting spinel oxide catalyst utilized in research for its unique electronic properties and potential in specialized catalytic processes.
What is CrBiO4 used for?
What is the band gap of CrBiO4?
Is CrBiO4 a metal, semiconductor, or insulator?
Is CrBiO4 thermodynamically stable?
What is the crystal structure of CrBiO4?
What is the density of CrBiO4?
How many polymorphs of CrBiO4 are known?
What elements does CrBiO4 contain?
Where does the data for CrBiO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel and related oxide catalysts, CrBiO4 occupies a distinct position compared to highly stable, industrially ubiquitous materials like MgAl2O4 or Al2O3. While simple binary oxides such as NiO and ZnO are widely utilized for their robust performance, CrBiO4 offers a more complex electronic landscape due to its semiconducting character. Unlike the perovskite-structured LaMnO3 or LaNiO3, which are frequently explored for their magnetic and electrocatalytic properties, CrBiO4 provides a different structural framework that allows for specialized catalytic activity, balancing its metastable state with the potential for high-performance surface interactions.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- 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)
- 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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