NaH
Sodium hydride · NaH
Sodium hydride is a stable, insulating ionic compound used primarily as a potent base in chemical synthesis and as a hydrogen storage material.
About Sodium hydride
Sodium hydride is a binary ionic compound that serves as a fundamental member of the hydrogen storage hydride class. Characterized by its insulating electronic nature, it remains thermodynamically stable under standard conditions, making it a reliable and well-documented material in solid-state chemistry.
Beyond its role in storage research, this compound is widely utilized as a powerful base in organic synthesis. Its high reactivity and stability profiles allow it to facilitate complex chemical transformations, positioning it as a cornerstone reagent in laboratory and industrial chemical production.
Key Properties
Cross-validated computational properties for Sodium hydride, aggregated across 3 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 NaH. 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 NaH, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 4.84 | 0.0000 | -0.301 | — |
| — | — | 3.95 | 0.0000 | -0.249 | — |
| Fm-3m (No. 225) | cubic | 3.77 | 0.0000 | -3.803 | 1.47 |
| — | — | 4.09 | 0.0022 | -0.246 | — |
| — | — | 3.97 | 0.0060 | -0.243 | — |
| — | — | 3.84 | 0.0524 | -0.196 | — |
| P-6m2 (No. 187) | hexagonal | 2.99 | 0.0749 | -0.226 | — |
| — | — | 2.51 | 0.0823 | -0.166 | — |
| Pm-3m (No. 221) | cubic | 1.03 | 0.1574 | -3.645 | 1.54 |
| — | — | 1.31 | 0.1607 | -0.088 | — |
| Pm-3m (No. 221) | cubic | 1.77 | 0.1621 | -0.138 | — |
| — | — | 1.18 | 0.2497 | 0.001 | — |
Applications
Where Sodium hydride is used.
Frequently Asked Questions
Common questions about Sodium hydride, answered from cross-validated data.
What is NaH?
Sodium hydride is a stable, insulating ionic compound used primarily as a potent base in chemical synthesis and as a hydrogen storage material.
What is NaH used for?
What is the band gap of NaH?
Is NaH a metal, semiconductor, or insulator?
Is NaH thermodynamically stable?
What is the crystal structure of NaH?
How many polymorphs of NaH are known?
What elements does NaH contain?
Where does the data for NaH come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse family of hydrogen storage hydrides, sodium hydride is distinguished by its high thermodynamic stability compared to more complex or volatile members like aluminum hydride or borane. While it shares ionic characteristics with lithium hydride, it offers different reactivity profiles that make it a preferred choice for specific synthetic applications where stronger basicity or distinct kinetic pathways are required compared to alkaline earth metal hydrides like calcium hydride.
Related Compounds
Other Hydrogen Storage Hydrides 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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