Ba3Cr2O8
Ba3Cr2O8 is a stable, semiconducting ternary oxide utilized primarily for its catalytic potential in specialized chemical synthesis.
About Ba3Cr2O8
Ba3Cr2O8 is a thermodynamically stable oxide that occupies a key position on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers unique electronic properties that are highly valued in catalytic processes where charge transfer and surface reactivity are critical. Its structural versatility is highlighted by extensive documentation across multiple materials databases, reflecting its importance in solid-state chemistry research. This compound serves as a specialized member of the spinel-related oxide family, leveraging its stable framework to facilitate complex chemical transformations. Its electronic character allows it to function effectively in environments where traditional insulators or metallic conductors might be less efficient, making it a subject of significant interest for catalytic development.
Key Properties
Cross-validated computational properties for Ba3Cr2O8, 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 Ba3Cr2O8. 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 Ba3Cr2O8, 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 | 1.15 | 0.0000 | -7.602 | 5.00 |
| Cc (No. 9) | monoclinic | 0.30 | 0.0000 | -14.795 | 5.18 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -2.718 | — |
| Cc (No. 9) | monoclinic | 1.07 | 0.0003 | -7.602 | 5.00 |
| C2 (No. 5) | monoclinic | 0.29 | 0.0010 | -7.601 | 5.18 |
| P21/m (No. 11) | monoclinic | 1.09 | 0.0010 | -7.601 | 5.00 |
| P21 (No. 4) | monoclinic | 0.25 | 0.0017 | -14.794 | 5.18 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0018 | -7.601 | 5.18 |
| Cm (No. 8) | monoclinic | 1.05 | 0.0091 | -7.593 | 5.00 |
| — | — | 0.00 | 0.0107 | -2.538 | — |
| R-3m (No. 166) | trigonal | 0.00 | — | -6.861 | 5.01 |
| R-3m (No. 166) | trigonal | 0.00 | — | -6.861 | 5.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba3Cr2O8.
Applications
Where Ba3Cr2O8 is used.
Frequently Asked Questions
Common questions about Ba3Cr2O8, answered from cross-validated data.
What is Ba3Cr2O8?
Ba3Cr2O8 is a stable, semiconducting ternary oxide utilized primarily for its catalytic potential in specialized chemical synthesis.
What is Ba3Cr2O8 used for?
What is the band gap of Ba3Cr2O8?
Is Ba3Cr2O8 a metal, semiconductor, or insulator?
Is Ba3Cr2O8 thermodynamically stable?
What is the crystal structure of Ba3Cr2O8?
How many polymorphs of Ba3Cr2O8 are known?
How is Ba3Cr2O8 synthesized?
What elements does Ba3Cr2O8 contain?
Where does the data for Ba3Cr2O8 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike simpler binary oxides such as NiO or ZnO, Ba3Cr2O8 possesses a more complex ternary structure that allows for greater fine-tuning of its catalytic performance. While materials like MgAl2O4 serve as classic structural benchmarks for the spinel class, Ba3Cr2O8 provides a distinct electronic profile that bridges the gap between basic oxide supports and more intricate perovskite-type catalysts like LaMnO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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