SiH2
SiH2 is a metastable, insulating silicon-hydrogen compound studied for its potential applications in high-performance battery anode technology.
About SiH2
SiH2 is a metastable silicon-based compound that functions as a wide-band-gap insulator. Its unique electronic structure makes it an intriguing subject for research within the broader category of silicon anode materials, where structural stability and electronic behavior are critical for performance.
This material is primarily investigated for its role in advanced energy storage systems. By exploring its metastable nature, researchers aim to understand how silicon-hydrogen frameworks can be leveraged to improve the efficiency and longevity of next-generation battery anodes.
Key Properties
Cross-validated computational properties for SiH2, aggregated across 2 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 SiH2. 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 SiH2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 4.01 | 0.0443 | -5.191 | 0.93 |
| — | — | 0.63 | 0.1892 | 0.189 | — |
| — | — | 0.00 | 0.6355 | 0.636 | — |
| — | — | 0.00 | 0.6905 | 0.690 | — |
| — | — | 0.00 | 0.7254 | 0.725 | — |
| — | — | 0.00 | 0.7309 | 0.731 | — |
| — | — | 0.00 | 0.9454 | 0.945 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.63 |
| P-1 (No. 2) | triclinic | — | — | — | 2.32 |
| P1 (No. 1) | triclinic | — | — | — | 2.80 |
| P1 (No. 1) | triclinic | — | — | — | 2.05 |
| P1 (No. 1) | triclinic | — | — | — | 1.73 |
Applications
Where SiH2 is used.
Frequently Asked Questions
Common questions about SiH2, answered from cross-validated data.
What is SiH2?
SiH2 is a metastable, insulating silicon-hydrogen compound studied for its potential applications in high-performance battery anode technology.
What is SiH2 used for?
What is the band gap of SiH2?
Is SiH2 a metal, semiconductor, or insulator?
Is SiH2 thermodynamically stable?
What is the crystal structure of SiH2?
What is the density of SiH2?
How many polymorphs of SiH2 are known?
What elements does SiH2 contain?
Where does the data for SiH2 come from?
How It Compares
Within the silicon anode materials class.
Unlike the metallic or semi-metallic nature of siblings such as FeSi or MoSi2, SiH2 is characterized by its insulating electronic behavior. While elemental silicon serves as the standard benchmark for anode materials, SiH2 represents a more complex, hydrogenated structural variant that offers distinct pathways for tuning electrochemical properties compared to more traditional silicides like Mg2Si or BaSi2.
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)
- 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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