BaCrO4
Barium chromate · Pigment Yellow 31, Barium yellow
Barium chromate is a stable, semiconducting inorganic compound primarily used as a yellow pigment and in specialized chemical applications.
About Barium chromate
Barium chromate is a thermodynamically stable inorganic compound that functions as a semiconducting material. Its robust structural integrity and electronic properties make it a subject of interest in materials science research, particularly where specific oxidation states are required for chemical reactivity.
This compound is widely recognized for its historical use as a yellow pigment and its functional role in specialized industrial applications. Its stability on the convex hull underscores its reliability as a material phase, distinguishing it within the broader category of oxide catalysts.
Key Properties
Cross-validated computational properties for Barium chromate, 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 BaCrO4. 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 BaCrO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.02 | 0.0000 | -2.404 | — |
| Pnma (No. 62) | orthorhombic | 2.97 | 0.0000 | -7.689 | 4.51 |
| Pnma (No. 62) | orthorhombic | 2.73 | 0.0000 | -2.620 | — |
| Pnma (No. 62) | orthorhombic | 2.75 | 0.0184 | -2.602 | — |
| — | — | 2.83 | 0.0242 | -2.380 | — |
| P212121 (No. 19) | orthorhombic | 3.13 | 0.0314 | -7.657 | 4.59 |
| — | — | 3.11 | 0.2148 | -2.190 | — |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.78 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.43 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.40 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.53 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.56 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCrO4.
Applications
Where Barium chromate is used.
Frequently Asked Questions
Common questions about Barium chromate, answered from cross-validated data.
What is BaCrO4?
Barium chromate is a stable, semiconducting inorganic compound primarily used as a yellow pigment and in specialized chemical applications.
What is BaCrO4 used for?
What is the band gap of BaCrO4?
Is BaCrO4 a metal, semiconductor, or insulator?
Is BaCrO4 thermodynamically stable?
What is the crystal structure of BaCrO4?
What is the density of BaCrO4?
How many polymorphs of BaCrO4 are known?
How is BaCrO4 synthesized?
What elements does BaCrO4 contain?
Where does the data for BaCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly versatile transition metal oxides such as CuO or NiO that are frequently utilized for their redox-active surfaces in catalysis, BaCrO4 occupies a more specialized niche. While materials like MgAl2O4 provide structural frameworks for high-temperature stability, BaCrO4 is defined by its distinct chromate-based chemistry, offering different electronic pathways compared to the perovskite-structured LaMnO3 or LaNiO3.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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