Ba2CrO4
Ba2CrO4 is a thermodynamically stable, semiconducting barium chromate used in the study of advanced catalytic oxide materials.
About Ba2CrO4
Ba2CrO4 is a semiconducting oxide that sits firmly on the convex hull, indicating significant thermodynamic stability. Its structural versatility is evidenced by numerous reported configurations, making it a robust candidate for research into complex oxide systems. This compound serves as a critical model for understanding how barium-based chromates interact within catalytic frameworks. By leveraging its stable electronic structure, researchers utilize this material to investigate charge transport and surface reactivity in demanding chemical environments. Its presence in the broader family of spinel-related oxides highlights its potential for specialized catalytic applications where structural integrity is paramount.
Key Properties
Cross-validated computational properties for Ba2CrO4, aggregated across 6 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 Ba2CrO4. 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 Ba2CrO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.75 | 0.0000 | -2.673 | — |
| Pnma (No. 62) | orthorhombic | 0.57 | 0.0000 | -2.731 | — |
| Pnma (No. 62) | orthorhombic | 0.57 | 0.0000 | -2.731 | — |
| Pnma (No. 62) | orthorhombic | 0.54 | 0.0000 | -7.487 | 5.41 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0002 | -7.486 | 5.20 |
| — | — | 1.63 | 0.0206 | -2.653 | — |
| — | — | 0.00 | 0.0860 | -2.587 | — |
| Pna21 (No. 33) | orthorhombic | — | — | — | 5.53 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.21 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.21 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.39 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.64 |
Applications
Where Ba2CrO4 is used.
Frequently Asked Questions
Common questions about Ba2CrO4, answered from cross-validated data.
What is Ba2CrO4?
Ba2CrO4 is a thermodynamically stable, semiconducting barium chromate used in the study of advanced catalytic oxide materials.
What is Ba2CrO4 used for?
What is the band gap of Ba2CrO4?
Is Ba2CrO4 a metal, semiconductor, or insulator?
Is Ba2CrO4 thermodynamically stable?
What is the crystal structure of Ba2CrO4?
What is the density of Ba2CrO4?
How many polymorphs of Ba2CrO4 are known?
What elements does Ba2CrO4 contain?
Where does the data for Ba2CrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse family of spinel-related oxides, Ba2CrO4 occupies a unique niche compared to more common binary oxides like ZnO or NiO. While materials such as MgAl2O4 serve as standard structural benchmarks, Ba2CrO4 offers distinct electronic characteristics that differentiate it from the simpler transition metal oxides. Its stability profile allows it to function as a specialized alternative to the perovskite-structured LaMnO3, providing a different pathway for catalytic activity in complex oxide architectures.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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