NaSi
sodium silicide · NaSi
NaSi is a thermodynamically stable semiconducting intermetallic compound composed of sodium and silicon that is utilized in advanced battery material research.
About sodium silicide
NaSi is a semiconducting intermetallic compound that serves as a significant material within the silicon anode class. Its thermodynamic stability on the convex hull makes it a subject of extensive interest for researchers investigating structural phase transitions and electrochemical behavior in energy storage systems.
This compound is characterized by a high degree of structural diversity, as evidenced by numerous reported configurations across major materials databases. Its ability to maintain stability while participating in complex chemical environments positions it as a key candidate for understanding the fundamental interactions between alkali metals and silicon.
Key Properties
Cross-validated computational properties for sodium silicide, 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 NaSi. 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 NaSi, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.13 | 0.0000 | -6.238 | 1.78 |
| C2/c (No. 15) | monoclinic | 1.28 | 0.0496 | -6.189 | 1.87 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.43 |
| P3m1 (No. 156) | — | — | — | — | — |
| P2/m (No. 10) | Monoclinic | — | — | — | 1.61 |
| C2/c (No. 15) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 1.45 |
| P2/m (No. 10) | Monoclinic | — | — | — | 1.71 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.72 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.22 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.00 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.68 |
Applications
Where sodium silicide is used.
Frequently Asked Questions
Common questions about sodium silicide, answered from cross-validated data.
What is NaSi?
NaSi is a thermodynamically stable semiconducting intermetallic compound composed of sodium and silicon that is utilized in advanced battery material research.
What is NaSi used for?
What is the band gap of NaSi?
Is NaSi a metal, semiconductor, or insulator?
Is NaSi thermodynamically stable?
What is the crystal structure of NaSi?
What is the density of NaSi?
How many polymorphs of NaSi are known?
What elements does NaSi contain?
Where does the data for NaSi come from?
How It Compares
Within the silicon anode materials class.
Within the diverse class of silicon anode materials, NaSi stands out for its thermodynamic stability compared to more complex silicides like FeSi or MoSi2. While elemental Si remains the primary benchmark for anode capacity, NaSi provides a distinct structural framework that contrasts with the binary architectures of Mg2Si or BaSi2, offering unique insights into how alkali-metal incorporation influences the electronic and mechanical properties of silicon-based 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.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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