Sr2MgMoO6
Sr2MgMoO6 is a thermodynamically stable semiconducting oxide with a well-defined crystalline structure.
About Sr2MgMoO6
Sr2MgMoO6 is a complex oxide featuring a stable crystalline arrangement that sits on the convex hull. Its semiconducting electronic character makes it an intriguing candidate for research into functional materials where precise control over charge transport is required.
As a member of the broader family of complex perovskite-related oxides, this compound benefits from a robust structural framework. Its stability and electronic properties suggest utility in high-performance electronic or electrochemical devices, warranting further investigation into its physical behavior.
Key Properties
Cross-validated computational properties for Sr2MgMoO6, aggregated across 3 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 Sr2MgMoO6. 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 Sr2MgMoO6, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 2.31 | 0.0000 | -7.416 | 5.08 |
| Fm-3m (No. 225) | cubic | 2.04 | 0.0000 | -2.941 | — |
| — | — | 2.17 | 0.0001 | -2.873 | — |
| — | — | 2.17 | 0.0006 | -2.873 | — |
| — | — | 2.17 | 0.0023 | -2.871 | — |
| — | — | 2.12 | 0.0074 | -2.866 | — |
| Fm-3m (No. 225) | cubic | 2.21 | 0.0078 | -7.408 | 5.07 |
| — | — | 1.99 | 0.0081 | -2.865 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.30 |
| P-1 (No. 2) | triclinic | — | — | — | 5.29 |
| I4/m (No. 87) | tetragonal | — | — | — | 5.48 |
| I4/m (No. 87) | tetragonal | — | — | — | 5.08 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Sr2MgMoO6.
Applications
Where Sr2MgMoO6 is used.
Frequently Asked Questions
Common questions about Sr2MgMoO6, answered from cross-validated data.
What is Sr2MgMoO6?
Sr2MgMoO6 is a thermodynamically stable semiconducting oxide with a well-defined crystalline structure.
What is Sr2MgMoO6 used for?
What is the band gap of Sr2MgMoO6?
Is Sr2MgMoO6 a metal, semiconductor, or insulator?
Is Sr2MgMoO6 thermodynamically stable?
What is the crystal structure of Sr2MgMoO6?
What is the density of Sr2MgMoO6?
How many polymorphs of Sr2MgMoO6 are known?
How is Sr2MgMoO6 synthesized?
What elements does Sr2MgMoO6 contain?
Where does the data for Sr2MgMoO6 come from?
How It Compares
As a distinct member of the complex oxide family, Sr2MgMoO6 occupies a stable position within its compositional space. Unlike many metastable phases that require specific synthesis conditions, its thermodynamic stability makes it a reliable subject for structural studies and potential integration into electronic components.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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