Si2H2O5
Si2H2O5 is a metastable, wide-gap insulating compound composed of silicon, hydrogen, and oxygen.
About Si2H2O5
Si2H2O5 is a metastable, wide-gap insulating material composed of silicon, hydrogen, and oxygen. Its electronic character defines it as a dielectric, making it a subject of interest for fundamental studies in solid-state chemistry and materials engineering.
Because it exists in a metastable state, this compound represents a complex structural challenge for researchers. Its diverse structural configurations across multiple databases highlight the intricate bonding possibilities within this specific elemental combination.
Key Properties
Cross-validated computational properties for Si2H2O5, 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 Si2H2O5. 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 Si2H2O5, 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 (No. 5) | monoclinic | 5.70 | 0.0307 | -2.235 | — |
| Cc (No. 9) | monoclinic | 5.60 | 0.0386 | -2.228 | — |
| C2 (No. 5) | monoclinic | 5.44 | 0.0391 | -7.278 | 1.89 |
| Cc (No. 9) | monoclinic | 5.27 | 0.0495 | -7.268 | 1.87 |
| — | — | 5.80 | 0.0682 | -2.375 | — |
| — | — | 5.90 | 0.0702 | -2.373 | — |
| — | — | 5.93 | 0.0714 | -2.372 | — |
| P1 (No. 1) | triclinic | 4.94 | 0.1308 | -2.135 | — |
| P1 (No. 1) | triclinic | 4.54 | 0.1420 | -7.176 | 1.94 |
| — | — | 5.47 | 0.2014 | -2.242 | — |
| — | — | 3.59 | 0.4610 | -1.983 | — |
| — | — | 0.00 | 1.9250 | -0.519 | — |
Frequently Asked Questions
Common questions about Si2H2O5, answered from cross-validated data.
What is Si2H2O5?
Si2H2O5 is a metastable, wide-gap insulating compound composed of silicon, hydrogen, and oxygen.
What is the band gap of Si2H2O5?
Is Si2H2O5 a metal, semiconductor, or insulator?
Is Si2H2O5 thermodynamically stable?
What is the crystal structure of Si2H2O5?
What is the density of Si2H2O5?
How many polymorphs of Si2H2O5 are known?
What elements does Si2H2O5 contain?
Where does the data for Si2H2O5 come from?
How It Compares
As a unique, unclassified material, Si2H2O5 serves as a distinct point of study within the broader landscape of silicon-based hydrogenated oxides, offering a specialized look at how metastable phases can be characterized and understood.
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)
- 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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