HfSi2
hafnium disilicide
Hafnium disilicide is a metallic, synthesizable compound that functions as a specialized material within the field of silicon-based anode research.
About hafnium disilicide
Hafnium disilicide is a metallic silicide compound that serves as a significant candidate within the broader category of silicon-based anode materials. Its electronic character, defined by a lack of a band gap, makes it an interesting subject for researchers investigating metallic conductors in energy storage systems.
Due to its near-hull thermodynamic stability, this compound is considered a viable candidate for experimental synthesis. The material is supported by a robust body of structural data, reflecting its prominence in computational materials science and its potential utility in high-performance electrochemical environments.
Key Properties
Cross-validated computational properties for hafnium disilicide, 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 HfSi2. 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 HfSi2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.567 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0067 | -0.484 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0115 | -21.458 | 8.03 |
| — | — | 0.00 | 0.3990 | -0.168 | — |
| — | — | 0.00 | 0.4160 | -0.151 | — |
| — | — | 0.00 | 2.2977 | 1.731 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.93 |
| P1 (No. 1) | triclinic | — | — | — | 9.24 |
| P1 (No. 1) | triclinic | — | — | — | 6.29 |
| P1 (No. 1) | triclinic | — | — | — | 4.07 |
| P1 (No. 1) | triclinic | — | — | — | 5.45 |
| P1 (No. 1) | triclinic | — | — | — | 8.10 |
Applications
Where hafnium disilicide is used.
Frequently Asked Questions
Common questions about hafnium disilicide, answered from cross-validated data.
What is HfSi2?
Hafnium disilicide is a metallic, synthesizable compound that functions as a specialized material within the field of silicon-based anode research.
What is HfSi2 used for?
What is the band gap of HfSi2?
Is HfSi2 a metal, semiconductor, or insulator?
Is HfSi2 thermodynamically stable?
What is the crystal structure of HfSi2?
How many polymorphs of HfSi2 are known?
What elements does HfSi2 contain?
Where does the data for HfSi2 come from?
How It Compares
Within the silicon anode materials class.
Within the diverse class of silicon-based materials, HfSi2 stands out for its metallic nature compared to the semiconducting properties of pure Si or the varying electronic behaviors seen in silicides like MoSi2 and BaSi2. While compounds like NaSi or Mg2Si are frequently studied for their specific ion-storage capabilities, HfSi2 provides a distinct structural profile that complements the broader library of transition metal silicides.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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