Sr3SiO5
Sr3SiO5 is a stable, wide-gap insulating strontium silicate compound used in materials research.
About Sr3SiO5
Sr3SiO5 is a strontium-based silicate that functions as a wide-gap insulator. Its electronic structure and structural integrity make it a significant candidate for research in materials science, particularly where stable, insulating host lattices are required for functional doping.
The compound is considered near-hull in terms of thermodynamic stability, suggesting it is highly synthesizable and robust under standard conditions. Its presence across multiple structural databases underscores its importance as a well-characterized member of the strontium silicate family.
Key Properties
Cross-validated computational properties for Sr3SiO5, 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 Sr3SiO5. 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 Sr3SiO5, 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. |
|---|---|---|---|---|---|
| P4/ncc (No. 130) | tetragonal | 4.23 | 0.0051 | -3.202 | — |
| P4/ncc (No. 130) | tetragonal | 3.76 | 0.0056 | -7.255 | 4.71 |
| I4/mcm (No. 140) | tetragonal | 4.22 | 0.0114 | -3.196 | — |
| — | — | 4.30 | 0.0120 | -3.185 | — |
| I4/mcm (No. 140) | tetragonal | 3.66 | 0.0207 | -7.240 | 4.68 |
| — | — | 4.20 | 0.0213 | -3.176 | — |
| P4/ncc (No. 130) | tetragonal | — | — | — | 4.78 |
| P4/ncc (No. 130) | tetragonal | — | — | — | 4.74 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.89 |
| P4/ncc (No. 130) | tetragonal | — | — | — | 4.74 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.68 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.77 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Sr3SiO5.
Applications
Where Sr3SiO5 is used.
Frequently Asked Questions
Common questions about Sr3SiO5, answered from cross-validated data.
What is Sr3SiO5?
Sr3SiO5 is a stable, wide-gap insulating strontium silicate compound used in materials research.
What is Sr3SiO5 used for?
What is the band gap of Sr3SiO5?
Is Sr3SiO5 a metal, semiconductor, or insulator?
Is Sr3SiO5 thermodynamically stable?
What is the crystal structure of Sr3SiO5?
How many polymorphs of Sr3SiO5 are known?
How is Sr3SiO5 synthesized?
What elements does Sr3SiO5 contain?
Where does the data for Sr3SiO5 come from?
How It Compares
As a distinct strontium silicate, Sr3SiO5 serves as a foundational example of insulating alkaline-earth silicates. While it occupies a unique position in its structural class, it shares the general characteristics of high stability and insulating behavior common to this group of materials.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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