NaH
Sodium hydride · Sodium monohydride
Sodium hydride is an inorganic compound that acts as a strong base in organic synthesis. It is highly reactive and is primarily utilized to deprotonate various organic compounds in chemical manufacturing processes.
Overview
Key Properties
Cross-validated computational properties for Sodium hydride, 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.
1.03–3.77 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
24
4 databases, 11 space groups
Crystallography
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 | 3.77 | 0.0000 | -3.803 | 1.47 |
| Pm-3m (No. 221) | cubic | 1.03 | 0.1574 | -3.645 | 1.54 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 0.79 |
| P-6m2 (No. 187) | — | — | — | — | — |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 1.14 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 1.35 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 1.08 |
| No. 0 | unknown | — | — | — | 0.34 |
| Pm-3m (No. 221) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 0.49 |
| C2/m (No. 12) | Monoclinic | — | — | — | 0.55 |
| C2/m (No. 12) | Monoclinic | — | — | — | 0.80 |
Uses
Applications
Where Sodium hydride is used.
Organic synthesisReducing agentDesiccant for solventsChemical manufacturing
Reference
Frequently Asked Questions
Common questions about Sodium hydride, answered from cross-validated data.
What is NaH?
Sodium hydride is an inorganic compound that acts as a strong base in organic synthesis. It is highly reactive and is primarily utilized to deprotonate various organic compounds in chemical manufacturing processes.
More questions
What is NaH used for?
Sodium hydride (NaH) is used in organic synthesis, reducing agent, desiccant for solvents, and chemical manufacturing.
What is the band gap of NaH?
Sodium hydride (NaH) has a DFT-computed band gap of 1.03–3.77 eV across 24 reported structures.
Is NaH a metal, semiconductor, or insulator?
With a wide band gap up to 3.77 eV it is an insulator / wide-band-gap material.
Is NaH thermodynamically stable?
Yes — Sodium hydride (NaH) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaH?
The lowest-energy reported polymorph of Sodium hydride (NaH) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of NaH?
The computed density of the ground-state structure of Sodium hydride (NaH) is 1.47 g/cm³.
How many polymorphs of NaH are known?
24 structures of NaH are reported across 4 databases, spanning 11 distinct space groups.
What elements does NaH contain?
Sodium hydride (NaH) contains H and Na (2 elements).
Where does the data for NaH come from?
NaH data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Explore
Related Compounds
Other Hydrogen Storage Hydrides 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.
- 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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