Hf3Si2
Hf3Si2 is a thermodynamically stable metallic silicide compound utilized in the study and development of advanced silicon-based anode materials.
About Hf3Si2
Hf3Si2 is a metallic silicide compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. As a member of the silicon anode materials class, its structural integrity and metallic nature make it a subject of interest for high-performance energy storage architectures. The compound exhibits high structural diversity, supported by numerous reported configurations across multiple databases. This complexity underscores its potential utility in developing durable electrode materials that can withstand the mechanical stresses associated with cycling. Its stable configuration suggests it is a reliable candidate for further investigation in electrochemical applications.
Key Properties
Cross-validated computational properties for Hf3Si2, aggregated across 4 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.
Reported Structures
Lowest-energy structures reported for Hf3Si2, 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. |
|---|---|---|---|---|---|
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0000 | -31.445 | 10.98 |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.39 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.08 |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 10.83 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 11.21 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 10.98 |
| C2 (No. 5) | Monoclinic | — | — | — | 12.70 |
| R32 (No. 155) | Trigonal | — | — | — | 6.15 |
| C2 (No. 5) | Monoclinic | — | — | — | 9.15 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.02 |
Applications
Where Hf3Si2 is used.
Frequently Asked Questions
Common questions about Hf3Si2, answered from cross-validated data.
What is Hf3Si2?
Hf3Si2 is a thermodynamically stable metallic silicide compound utilized in the study and development of advanced silicon-based anode materials.
What is Hf3Si2 used for?
What is the band gap of Hf3Si2?
Is Hf3Si2 a metal, semiconductor, or insulator?
Is Hf3Si2 thermodynamically stable?
What is the crystal structure of Hf3Si2?
What is the density of Hf3Si2?
How many polymorphs of Hf3Si2 are known?
What elements does Hf3Si2 contain?
Where does the data for Hf3Si2 come from?
How It Compares
Within the silicon anode materials class.
Unlike semiconductor-based members of the silicon anode class such as Si or BaSi2, Hf3Si2 is characterized by its metallic electronic structure. While materials like Mg2Si or FeSi are frequently studied for their specific lithiation behaviors, Hf3Si2 offers a distinct structural framework that contrasts with the simpler binary silicides like C2Si2, providing a unique platform for studying phase stability in complex metal-silicon systems.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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