Si3Os2
Si3Os2 is a thermodynamically stable, semiconducting silicide compound used in the study of advanced silicon-based anode materials.
About Si3Os2
Si3Os2 is a semiconducting intermetallic compound that sits on the convex hull, indicating significant thermodynamic stability. As a member of the silicon-based material class, it represents a specialized structural arrangement of osmium and silicon atoms that offers unique electronic properties for advanced materials science research.
Its presence in the silicon anode material domain makes it a subject of interest for researchers investigating stable alternatives for high-capacity energy storage. The compound's structural integrity, evidenced by its multiple reported configurations, suggests it may serve as a robust candidate for applications requiring stable, semiconducting silicon-rich phases.
Key Properties
Cross-validated computational properties for Si3Os2, 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 Si3Os2. 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 Si3Os2, 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. |
|---|---|---|---|---|---|
| — | — | 0.99 | 0.0000 | -0.452 | — |
| Pbcn (No. 60) | orthorhombic | 0.86 | 0.0000 | -26.927 | 10.99 |
| Pbcn (No. 60) | orthorhombic | 0.80 | 0.0000 | -0.358 | — |
| P-4c2 (No. 116) | tetragonal | 0.75 | 0.0232 | -0.335 | — |
| — | — | 0.99 | 0.0305 | -0.421 | — |
| P-4c2 (No. 116) | tetragonal | 0.72 | 0.0367 | -26.890 | 10.99 |
| P-4c2 (No. 116) | tetragonal | — | — | — | 11.37 |
| P1 (No. 1) | triclinic | — | — | — | 9.01 |
| P1 (No. 1) | triclinic | — | — | — | 9.17 |
| C2 (No. 5) | monoclinic | — | — | — | 8.40 |
| C2 (No. 5) | monoclinic | — | — | — | 9.68 |
| C2 (No. 5) | monoclinic | — | — | — | 8.27 |
Applications
Where Si3Os2 is used.
Frequently Asked Questions
Common questions about Si3Os2, answered from cross-validated data.
What is Si3Os2?
Si3Os2 is a thermodynamically stable, semiconducting silicide compound used in the study of advanced silicon-based anode materials.
What is Si3Os2 used for?
What is the band gap of Si3Os2?
Is Si3Os2 a metal, semiconductor, or insulator?
Is Si3Os2 thermodynamically stable?
What is the crystal structure of Si3Os2?
What is the density of Si3Os2?
How many polymorphs of Si3Os2 are known?
What elements does Si3Os2 contain?
Where does the data for Si3Os2 come from?
How It Compares
Within the silicon anode materials class.
Unlike more common silicon-based anodes such as Mg2Si or the elemental Si itself, Si3Os2 utilizes a heavy transition metal to achieve its stable semiconducting state. While materials like MoSi2 are well-known for their refractory properties, Si3Os2 provides a distinct electronic profile that differentiates it from the more traditional silicides in this class.
Related Compounds
Other Silicon Anode Materials in the database.
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)
Analyze Si3Os2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →