Si3H
Si3H is a metastable, semiconducting silicon-hydrogen compound being researched for potential use in high-capacity battery anode applications.
About Si3H
Si3H is a metastable silicon-hydrogen compound that functions as a semiconducting material. Its unique structural arrangement within the silicon-hydrogen system makes it a subject of interest for researchers investigating novel anode architectures for advanced battery technologies.
As a member of the silicon anode materials class, this compound is studied for its ability to integrate into high-capacity energy storage systems. Its electronic character and structural properties are key to understanding how silicon-based materials can be optimized for improved cycling stability and performance in electrochemical devices.
Key Properties
Cross-validated computational properties for Si3H, 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 Si3H. 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 Si3H, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.90 | 0.0315 | -7.415 | 1.90 |
| R-3m (No. 166) | trigonal | 0.90 | 0.0319 | -7.415 | 1.89 |
| R-3m (No. 166) | trigonal | 0.96 | 0.0404 | 0.036 | — |
| P-3m1 (No. 164) | trigonal | 0.96 | 0.0409 | 0.037 | — |
| — | — | 0.00 | 0.6137 | 0.614 | — |
| — | — | 0.00 | 0.6146 | 0.615 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.6155 | -6.831 | 2.90 |
| — | — | 0.00 | 0.6682 | 0.668 | — |
| — | — | 0.00 | 0.7187 | 0.719 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.7349 | 0.731 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 2.69 |
| P-1 (No. 2) | triclinic | — | — | — | 2.41 |
Applications
Where Si3H is used.
Frequently Asked Questions
Common questions about Si3H, answered from cross-validated data.
What is Si3H?
Si3H is a metastable, semiconducting silicon-hydrogen compound being researched for potential use in high-capacity battery anode applications.
What is Si3H used for?
What is the band gap of Si3H?
Is Si3H a metal, semiconductor, or insulator?
Is Si3H thermodynamically stable?
What is the crystal structure of Si3H?
What is the density of Si3H?
How many polymorphs of Si3H are known?
What elements does Si3H contain?
Where does the data for Si3H come from?
How It Compares
Within the silicon anode materials class.
Within the diverse family of silicon-based materials, Si3H occupies a distinct niche compared to more conventional members like elemental Si or the intermetallic Mg2Si. While compounds such as BaSi2 and MoSi2 are often explored for their specific electronic or structural roles, Si3H represents a more complex, metastable phase that highlights the structural diversity possible when incorporating hydrogen into silicon frameworks.
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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