NaNO3
Sodium nitrate · Chile saltpeter, Soda niter
Sodium nitrate is a stable, insulating salt widely utilized as a source of nitrogen in fertilizers and as a functional component in industrial thermal storage.
About Sodium nitrate
Sodium nitrate is a thermodynamically stable inorganic compound that exhibits wide-band-gap insulating behavior. Its structural versatility is highlighted by its presence in numerous reported configurations across multiple databases, reflecting its fundamental importance in chemical research and industrial applications.
As a key nitrogen-bearing material, it serves as a vital precursor in various chemical syntheses. Its stable nature makes it a reliable component in high-temperature thermal storage systems and agricultural chemistry, where its solubility and chemical properties are leveraged for efficient nutrient delivery.
Key Properties
Cross-validated computational properties for Sodium nitrate, 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 NaNO3. 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 NaNO3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 3.57 | 0.0000 | -7.117 | 2.35 |
| — | — | 3.12 | 0.0000 | -1.245 | — |
| R-3c (No. 167) | trigonal | 3.03 | 0.0000 | -0.999 | — |
| R-3c (No. 167) | trigonal | 2.95 | 0.0000 | -6.268 | 2.35 |
| R-3c (No. 167) | trigonal | 3.57 | 0.0012 | -7.115 | 2.35 |
| — | — | 3.20 | 0.0059 | -1.240 | — |
| R32 (No. 155) | trigonal | 2.87 | 0.0089 | -0.990 | — |
| P1 (No. 1) | triclinic | 2.57 | 0.0094 | -6.259 | 2.12 |
| R32 (No. 155) | trigonal | 2.86 | 0.0111 | -6.257 | 2.27 |
| P1 (No. 1) | triclinic | 2.77 | 0.0129 | -6.255 | 2.10 |
| — | — | 2.46 | 0.0349 | -1.211 | — |
| — | — | 2.58 | 0.0420 | -1.203 | — |
Applications
Where Sodium nitrate is used.
Frequently Asked Questions
Common questions about Sodium nitrate, answered from cross-validated data.
What is NaNO3?
Sodium nitrate is a stable, insulating salt widely utilized as a source of nitrogen in fertilizers and as a functional component in industrial thermal storage.
What is NaNO3 used for?
What is the band gap of NaNO3?
Is NaNO3 a metal, semiconductor, or insulator?
Is NaNO3 thermodynamically stable?
What is the crystal structure of NaNO3?
How many polymorphs of NaNO3 are known?
What elements does NaNO3 contain?
Where does the data for NaNO3 come from?
How It Compares
As a prominent and widely utilized nitrate salt, this compound serves as a benchmark for stability and performance within its chemical class, setting the standard for ionic solids used in industrial thermal and agricultural applications.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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