NdSi2
NdSi2 is a thermodynamically stable, metallic silicide compound used in the investigation of advanced silicon-based anode materials for energy storage.
About NdSi2
NdSi2 is a metallic rare-earth silicide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the silicon anode materials class, it represents a specialized binary compound where the inclusion of neodymium modifies the electronic environment of the silicon framework.
Its metallic nature distinguishes it from many semiconductor-based silicides, making it a subject of interest for researchers investigating conductive additives or structural stabilizers in battery electrodes. With numerous reported structures, it is a well-characterized material that offers a robust platform for studying phase stability in complex silicide systems.
Key Properties
Cross-validated computational properties for NdSi2, 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 NdSi2. 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 NdSi2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -16.292 | 5.32 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.3116 | -15.981 | 5.76 |
| — | — | — | — | — | 5.39 |
| — | — | — | — | — | 5.39 |
| Fd-3m (No. 227) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 4.23 |
| — | — | — | — | — | 5.39 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 5.43 |
| I41/amd (No. 141) | — | — | — | — | — |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.94 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.98 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 5.36 |
Applications
Where NdSi2 is used.
Frequently Asked Questions
Common questions about NdSi2, answered from cross-validated data.
What is NdSi2?
NdSi2 is a thermodynamically stable, metallic silicide compound used in the investigation of advanced silicon-based anode materials for energy storage.
What is NdSi2 used for?
What is the band gap of NdSi2?
Is NdSi2 a metal, semiconductor, or insulator?
Is NdSi2 thermodynamically stable?
What is the crystal structure of NdSi2?
What is the density of NdSi2?
How many polymorphs of NdSi2 are known?
What elements does NdSi2 contain?
Where does the data for NdSi2 come from?
How It Compares
Within the silicon anode materials class.
Unlike the semiconductor-based BaSi2 or the elemental Si, NdSi2 provides a distinct metallic character that influences charge transport properties within an anode architecture. While materials like Mg2Si or MoSi2 are frequently studied for their specific electrochemical capacities, NdSi2 serves as a stable, metallic alternative that helps researchers understand how rare-earth integration affects the structural integrity of silicon-based anode materials.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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