Sr3SiO
Sr3SiO is a thermodynamically stable semiconducting compound composed of strontium, silicon, and oxygen.
About Sr3SiO
Sr3SiO is a distinct inorganic compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. As a semiconducting material, it offers unique electronic properties that distinguish it from simple oxide insulators, making it a subject of interest for researchers investigating complex ternary systems.
Its structural diversity is evidenced by multiple reported configurations across various databases. This complexity suggests that Sr3SiO may possess tunable characteristics depending on its synthesis pathway, providing a versatile platform for exploring new functionalities within the silicon-strontium-oxygen chemical space.
Key Properties
Cross-validated computational properties for Sr3SiO, 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 Sr3SiO. 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 Sr3SiO, 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. |
|---|---|---|---|---|---|
| — | — | 0.42 | 0.0000 | -1.408 | — |
| Pnma (No. 62) | orthorhombic | 0.42 | 0.0000 | -4.548 | 3.96 |
| Pnma (No. 62) | orthorhombic | 0.33 | 0.0000 | -1.498 | — |
| — | — | 0.00 | 0.0201 | -1.388 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.96 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.95 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.90 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.99 |
Applications
Where Sr3SiO is used.
Frequently Asked Questions
Common questions about Sr3SiO, answered from cross-validated data.
What is Sr3SiO?
Sr3SiO is a thermodynamically stable semiconducting compound composed of strontium, silicon, and oxygen.
What is Sr3SiO used for?
What is the band gap of Sr3SiO?
Is Sr3SiO a metal, semiconductor, or insulator?
Is Sr3SiO thermodynamically stable?
What is the crystal structure of Sr3SiO?
What is the density of Sr3SiO?
How many polymorphs of Sr3SiO are known?
What elements does Sr3SiO contain?
Where does the data for Sr3SiO come from?
How It Compares
As a unique ternary phase, Sr3SiO represents an intriguing case study in structural stability and electronic behavior. Without direct structural analogues in its immediate class, it serves as a foundational reference point for understanding how alkaline earth metals interact with silicon and oxygen to form stable, semiconducting architectures.
Data sources & attribution
- 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)
- 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)
- 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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