Ba2CaMoO6
Ba2CaMoO6 is a stable, semiconducting complex oxide composed of barium, calcium, molybdenum, and oxygen.
About Ba2CaMoO6
Ba2CaMoO6 is a complex oxide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system. Its stability makes it a compelling subject for researchers investigating the interplay between transition metal oxidation states and lattice geometry in oxide ceramics. The material is typically synthesized through solid-state reactions, where the precise arrangement of barium, calcium, and molybdenum ions dictates its functional properties. Its structural integrity under standard conditions suggests potential utility in applications requiring stable, semiconducting oxide frameworks.
Key Properties
Cross-validated computational properties for Ba2CaMoO6, aggregated across 4 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 Ba2CaMoO6. 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 Ba2CaMoO6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.26 | 0.0000 | -7.540 | 5.48 |
| — | — | 2.23 | 0.0000 | -2.907 | — |
| Fm-3m (No. 225) | cubic | 2.15 | 0.0000 | -2.960 | — |
| — | — | 2.25 | 0.0004 | -2.907 | — |
| — | — | 2.24 | 0.0005 | -2.907 | — |
| — | — | 2.08 | 0.0025 | -2.905 | — |
| — | — | 2.24 | 0.0049 | -2.902 | — |
| — | — | 2.24 | 0.0049 | -2.902 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 5.72 |
Applications
Where Ba2CaMoO6 is used.
Frequently Asked Questions
Common questions about Ba2CaMoO6, answered from cross-validated data.
What is Ba2CaMoO6?
Ba2CaMoO6 is a stable, semiconducting complex oxide composed of barium, calcium, molybdenum, and oxygen.
What is Ba2CaMoO6 used for?
What is the band gap of Ba2CaMoO6?
Is Ba2CaMoO6 a metal, semiconductor, or insulator?
Is Ba2CaMoO6 thermodynamically stable?
What is the crystal structure of Ba2CaMoO6?
What is the density of Ba2CaMoO6?
How many polymorphs of Ba2CaMoO6 are known?
What elements does Ba2CaMoO6 contain?
Where does the data for Ba2CaMoO6 come from?
How It Compares
As a thermodynamically stable compound, Ba2CaMoO6 serves as a foundational reference point for exploring the broader family of complex molybdenum-based double perovskites and related oxide structures.
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)
- 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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