SrMoO3
strontium molybdate
SrMoO3 is a thermodynamically stable semiconducting oxide containing strontium and molybdenum.
About strontium molybdate
SrMoO3 is a stable inorganic compound composed of strontium, molybdenum, and oxygen. As a member of the broader family of complex oxides, it is recognized for its structural integrity and consistent thermodynamic stability on the convex hull.
This material is primarily investigated for its semiconducting electronic character, which makes it a subject of interest for researchers exploring functional oxides. Its structural versatility is evidenced by the multiple reported configurations documented across various material databases.
Key Properties
Cross-validated computational properties for strontium molybdate, 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 SrMoO3. 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 SrMoO3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.31 | 0.0000 | -8.073 | 5.69 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -2.663 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -2.663 | — |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0001 | -2.663 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0091 | -8.064 | 6.09 |
| — | — | 0.00 | 0.0266 | -2.611 | — |
| — | — | 0.00 | 0.0267 | -2.610 | — |
| — | — | 0.00 | 0.0270 | -2.610 | — |
| — | — | 0.00 | 0.0281 | -2.609 | — |
| — | — | 0.00 | 0.0281 | -2.609 | — |
| — | — | 0.00 | 0.0282 | -2.609 | — |
| — | — | 0.00 | 0.0283 | -2.609 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting SrMoO3.
Applications
Where strontium molybdate is used.
Frequently Asked Questions
Common questions about strontium molybdate, answered from cross-validated data.
What is SrMoO3?
SrMoO3 is a thermodynamically stable semiconducting oxide containing strontium and molybdenum.
What is SrMoO3 used for?
What is the band gap of SrMoO3?
Is SrMoO3 a metal, semiconductor, or insulator?
Is SrMoO3 thermodynamically stable?
What is the crystal structure of SrMoO3?
How many polymorphs of SrMoO3 are known?
How is SrMoO3 synthesized?
What elements does SrMoO3 contain?
Where does the data for SrMoO3 come from?
How It Compares
As a standalone entry in this context, SrMoO3 serves as a foundational example of a stable, semiconducting molybdenum-based oxide, representing a key reference point for understanding the electronic behavior of similar perovskite-like transition metal oxides.
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)
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