HfSi
HfSi is a thermodynamically stable metallic silicide used primarily in the study and development of advanced silicon-based anode materials for battery technology.
About HfSi
HfSi is a metallic silicide compound characterized by its robust thermodynamic stability on the convex hull. As a member of the silicon-based material class, it serves as a critical subject for researchers investigating structural phase transitions and high-performance electrode architectures. Its metallic nature distinguishes it from many semiconducting silicides, offering unique charge transport characteristics that are highly desirable for advanced energy storage systems. The compound is supported by an extensive body of structural data, reflecting its significance in materials science research and its potential for specialized electronic applications. By providing a stable framework for silicon-based interactions, HfSi remains a key focus for those developing durable, high-capacity anode materials.
Key Properties
Cross-validated computational properties for HfSi, aggregated across 5 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 HfSi. 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 HfSi, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.734 | — |
| — | — | 0.00 | 0.0000 | -0.820 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -27.818 | 10.16 |
| — | — | 0.00 | 0.0030 | -0.817 | — |
| — | — | 0.00 | 0.2551 | -0.565 | — |
| — | — | 0.00 | 0.3956 | -0.425 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.4249 | -0.309 | — |
| — | — | 0.00 | 0.4600 | -0.360 | — |
| — | — | 0.00 | 0.5677 | -0.252 | — |
| — | — | 0.00 | 0.6225 | -0.198 | — |
| — | — | 0.00 | 1.3282 | 0.508 | — |
| P1 (No. 1) | triclinic | — | — | — | 8.03 |
Applications
Where HfSi is used.
Frequently Asked Questions
Common questions about HfSi, answered from cross-validated data.
What is HfSi?
HfSi is a thermodynamically stable metallic silicide used primarily in the study and development of advanced silicon-based anode materials for battery technology.
What is HfSi used for?
What is the band gap of HfSi?
Is HfSi a metal, semiconductor, or insulator?
Is HfSi thermodynamically stable?
What is the crystal structure of HfSi?
How many polymorphs of HfSi are known?
What elements does HfSi contain?
Where does the data for HfSi come from?
How It Compares
Within the silicon anode materials class.
Unlike the semiconducting or insulating members of the silicon anode class such as Si or Mg2Si, HfSi exhibits distinct metallic behavior that influences its electrochemical performance. While compounds like MoSi2 are frequently studied for their refractory properties, HfSi stands out for its specific thermodynamic stability, making it a reliable candidate for comparative studies alongside other binary silicides like FeSi or BaSi2 in the search for optimized anode stability.
Related Compounds
Other Silicon Anode Materials in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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