BaMoO4
Barium molybdate · Barium molybdenum oxide
Barium molybdate is a stable, insulating inorganic compound used primarily in advanced optical and electronic technologies.
About Barium molybdate
Barium molybdate is a chemically stable inorganic compound that exists as a wide-band-gap insulator. Its structural integrity is confirmed by its position on the convex hull, making it a reliable material for various high-performance applications.
Due to its insulating electronic character and stable lattice, this compound is frequently utilized in the development of advanced optical materials and specialized electronic components. Its well-documented structural diversity across multiple databases underscores its importance in materials science research.
Key Properties
Cross-validated computational properties for Barium molybdate, 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 BaMoO4. 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 BaMoO4, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 4.09 | 0.0000 | -8.081 | 4.87 |
| — | — | 4.05 | 0.0000 | -2.789 | — |
| I41/a (No. 88) | tetragonal | 4.00 | 0.0000 | -2.775 | — |
| — | — | 3.99 | 0.0054 | -2.784 | — |
| — | — | 3.82 | 0.0089 | -2.780 | — |
| — | — | 0.00 | 0.1983 | -2.591 | — |
| I41/a (No. 88) | tetragonal | — | — | — | 4.80 |
| I41/a (No. 88) | tetragonal | — | — | — | — |
| I41/a (No. 88) | tetragonal | — | — | — | 4.88 |
| I41/a (No. 88) | tetragonal | — | — | — | 5.22 |
| I41/a (No. 88) | tetragonal | — | — | — | 4.93 |
| I41/a (No. 88) | tetragonal | — | — | — | 4.64 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaMoO4.
Applications
Where Barium molybdate is used.
Frequently Asked Questions
Common questions about Barium molybdate, answered from cross-validated data.
What is BaMoO4?
Barium molybdate is a stable, insulating inorganic compound used primarily in advanced optical and electronic technologies.
What is BaMoO4 used for?
What is the band gap of BaMoO4?
Is BaMoO4 a metal, semiconductor, or insulator?
Is BaMoO4 thermodynamically stable?
What is the crystal structure of BaMoO4?
What is the density of BaMoO4?
How many polymorphs of BaMoO4 are known?
How is BaMoO4 synthesized?
What elements does BaMoO4 contain?
Where does the data for BaMoO4 come from?
How It Compares
As a stable oxide, barium molybdate serves as a foundational example of a functional molybdate material. It represents a reliable, robust choice for applications requiring high chemical stability and insulating properties within the broader family of alkaline earth metal molybdates.
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)
- 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)
- 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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