SiH8
SiH8 is a hydrogen-rich, insulating silicon compound that is considered a promising, synthesizable candidate for advanced battery anode technologies.
About SiH8
SiH8 is a hydrogen-rich silicon compound characterized by its wide-band-gap insulating electronic structure. As a member of the silicon hydride family, it represents a high-energy-density configuration that is positioned near the thermodynamic hull, suggesting it is a viable candidate for synthesis and further experimental investigation.
This compound is of significant interest in the development of next-generation silicon anode materials. Its unique structural arrangement and hydrogen content make it a compelling subject for researchers aiming to overcome the volume expansion challenges typically associated with traditional silicon-based battery anodes.
Key Properties
Cross-validated computational properties for SiH8, 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 SiH8. 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 SiH8, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 7.03 | 0.0015 | -4.049 | 0.51 |
| I-4m2 (No. 119) | tetragonal | 7.28 | 0.0016 | -4.049 | 0.51 |
| I-4m2 (No. 119) | tetragonal | 7.29 | 0.0044 | 0.003 | — |
| — | — | 6.25 | 0.0608 | 0.061 | — |
| — | — | 6.22 | 0.0616 | 0.062 | — |
| — | — | 0.00 | 0.8824 | 0.882 | — |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 0.61 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 0.61 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 0.51 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 0.51 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 0.51 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 0.61 |
Applications
Where SiH8 is used.
Frequently Asked Questions
Common questions about SiH8, answered from cross-validated data.
What is SiH8?
SiH8 is a hydrogen-rich, insulating silicon compound that is considered a promising, synthesizable candidate for advanced battery anode technologies.
What is SiH8 used for?
What is the band gap of SiH8?
Is SiH8 a metal, semiconductor, or insulator?
Is SiH8 thermodynamically stable?
What is the crystal structure of SiH8?
What is the density of SiH8?
How many polymorphs of SiH8 are known?
What elements does SiH8 contain?
Where does the data for SiH8 come from?
How It Compares
Within the silicon anode materials class.
Unlike metallic or semi-metallic silicon-based compounds such as FeSi, MoSi2, or the elemental Si, SiH8 acts as a wide-gap insulator. While materials like Mg2Si or BaSi2 are well-characterized for their specific semiconducting properties, SiH8 stands out for its high hydrogen density and distinct electronic profile, placing it in a specialized niche within the broader silicon anode material class.
Related Compounds
Other Silicon Anode Materials in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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