Ba2MgMoO6
Ba2MgMoO6 is a stable, semiconducting double perovskite oxide used in advanced materials research.
About Ba2MgMoO6
Ba2MgMoO6 is a complex oxide characterized by its stable, ordered double perovskite structure. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material functions as a semiconductor, making it a subject of interest for researchers investigating oxide-based electronic components. Its specific elemental composition allows for unique charge transport characteristics that distinguish it from simpler binary oxides.
Key Properties
Cross-validated computational properties for Ba2MgMoO6, 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 Ba2MgMoO6. 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 Ba2MgMoO6, 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 | -7.433 | 5.89 |
| — | — | 2.15 | 0.0000 | -2.843 | — |
| Fm-3m (No. 225) | cubic | 2.14 | 0.0000 | -2.901 | — |
| — | — | 2.16 | 0.0033 | -2.839 | — |
| — | — | 2.16 | 0.0033 | -2.839 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 6.42 |
| Fm-3m (No. 225) | cubic | — | — | — | 5.89 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.09 |
Applications
Where Ba2MgMoO6 is used.
Frequently Asked Questions
Common questions about Ba2MgMoO6, answered from cross-validated data.
What is Ba2MgMoO6?
Ba2MgMoO6 is a stable, semiconducting double perovskite oxide used in advanced materials research.
What is Ba2MgMoO6 used for?
What is the band gap of Ba2MgMoO6?
Is Ba2MgMoO6 a metal, semiconductor, or insulator?
Is Ba2MgMoO6 thermodynamically stable?
What is the crystal structure of Ba2MgMoO6?
What is the density of Ba2MgMoO6?
How many polymorphs of Ba2MgMoO6 are known?
What elements does Ba2MgMoO6 contain?
Where does the data for Ba2MgMoO6 come from?
How It Compares
As a member of the complex double perovskite family, Ba2MgMoO6 serves as an important model for studying the interplay between transition metal sites and alkaline earth cations. While it shares the general structural framework of its class, its specific electronic behavior provides a distinct profile for those seeking to tune semiconducting properties through cation substitution.
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.
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