BaCrO3
Barium chromate(IV) · Barium chromite
BaCrO3 is a metastable, metallic oxide material primarily investigated for its catalytic potential and unique electronic behavior.
About Barium chromate(IV)
BaCrO3 is a complex oxide characterized by its metallic electronic nature, distinguishing it from many typical insulating or semiconducting oxides. As a metastable phase, it represents a specialized material system that requires precise synthesis conditions to maintain its structural integrity for research and industrial investigation.
This compound serves as a critical subject in the study of transition metal oxides, particularly where high conductivity and catalytic activity are desired. Its unique electronic configuration makes it a valuable candidate for exploring electron transfer processes in surface chemistry and heterogeneous catalysis.
Key Properties
Cross-validated computational properties for Barium chromate(IV), 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 BaCrO3. 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 BaCrO3, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0034 | -2.596 | — |
| — | — | 0.00 | 0.0684 | -2.516 | — |
| — | — | 0.00 | 0.0748 | -2.509 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0817 | -7.822 | 5.89 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0838 | -7.820 | 5.96 |
| — | — | 0.26 | 0.1231 | -2.461 | — |
| — | — | 0.26 | 0.1258 | -2.458 | — |
| — | — | 0.00 | 0.1274 | -2.457 | — |
| — | — | 0.00 | 0.1274 | -2.457 | — |
| — | — | 0.00 | 0.1275 | -2.457 | — |
| — | — | 0.00 | 0.1283 | -2.456 | — |
| — | — | 0.00 | 0.1286 | -2.456 | — |
Applications
Where Barium chromate(IV) is used.
Frequently Asked Questions
Common questions about Barium chromate(IV), answered from cross-validated data.
What is BaCrO3?
BaCrO3 is a metastable, metallic oxide material primarily investigated for its catalytic potential and unique electronic behavior.
What is BaCrO3 used for?
What is the band gap of BaCrO3?
Is BaCrO3 a metal, semiconductor, or insulator?
Is BaCrO3 thermodynamically stable?
What is the crystal structure of BaCrO3?
How many polymorphs of BaCrO3 are known?
What elements does BaCrO3 contain?
Where does the data for BaCrO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the insulating Al2O3, BaCrO3 occupies a distinct niche as a metallic conductor within the broader family of spinel-related oxides. While compounds like CuO and NiO are frequently studied for their semiconducting properties, BaCrO3 offers a different electronic landscape, positioning it as a specialized alternative to the perovskite-structured LaMnO3 or LaNiO3 in catalytic research.
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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