CrBiO3
CrBiO3 is a semiconducting ternary oxide catalyst that is theoretically stable enough to be synthesized for specialized chemical applications.
About CrBiO3
CrBiO3 is a semiconducting oxide that belongs to the broader class of spinel-related catalysts. Its electronic character and structural configuration make it an intriguing candidate for advanced chemical processes where precise surface reactivity is required.
Because it sits near the thermodynamic hull, CrBiO3 is considered a viable target for synthesis. With multiple reported crystal structures, it represents a flexible material platform for researchers investigating the intersection of bismuth and chromium chemistry in catalytic applications.
Key Properties
Cross-validated computational properties for CrBiO3, 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 CrBiO3. 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 CrBiO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.69 | 0.0000 | -1.744 | — |
| Pnma (No. 62) | orthorhombic | 0.69 | 0.0000 | -1.744 | — |
| R3c (No. 161) | trigonal | 0.77 | 0.0049 | -1.739 | — |
| C2/c (No. 15) | monoclinic | 0.43 | 0.0052 | -1.739 | — |
| C2/c (No. 15) | monoclinic | 0.37 | 0.0052 | -1.739 | — |
| Pnma (No. 62) | orthorhombic | 1.79 | 0.0112 | -7.670 | 8.85 |
| R3c (No. 161) | trigonal | 1.98 | 0.0147 | -7.667 | 8.65 |
| — | — | 1.56 | 0.0209 | -1.959 | — |
| — | — | 1.56 | 0.0213 | -1.959 | — |
| C2/c (No. 15) | monoclinic | 1.35 | 0.0227 | -7.659 | 8.26 |
| — | — | 1.76 | 0.0271 | -1.953 | — |
| — | — | 1.44 | 0.0327 | -1.947 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrBiO3.
Applications
Where CrBiO3 is used.
Frequently Asked Questions
Common questions about CrBiO3, answered from cross-validated data.
What is CrBiO3?
CrBiO3 is a semiconducting ternary oxide catalyst that is theoretically stable enough to be synthesized for specialized chemical applications.
What is CrBiO3 used for?
What is the band gap of CrBiO3?
Is CrBiO3 a metal, semiconductor, or insulator?
Is CrBiO3 thermodynamically stable?
What is the crystal structure of CrBiO3?
How many polymorphs of CrBiO3 are known?
How is CrBiO3 synthesized?
What elements does CrBiO3 contain?
Where does the data for CrBiO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the simple binary oxides like NiO and ZnO, CrBiO3 offers a more complex ternary framework. While perovskite-structured siblings like LaMnO3 or LaNiO3 are often prioritized for their specific magnetic and electronic properties, CrBiO3 provides a unique compositional alternative for catalytic pathways that require the specific redox potential of chromium integrated with bismuth.
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)
- 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)
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