NaAsO3
sodium metarsenite · sodium arsenite
NaAsO3 is a stable, semiconducting sodium arsenite compound used as a precursor in chemical synthesis and materials research.
About sodium metarsenite
NaAsO3 is a thermodynamically stable inorganic compound characterized by its semiconducting electronic nature. As a member of the arsenite family, it maintains a robust structural framework that has been documented across multiple crystalline arrangements in materials databases. Its stability on the convex hull underscores its significance as a well-defined chemical entity in solid-state chemistry. The compound serves as a critical precursor in various chemical processes, leveraging the reactivity of the arsenite moiety. Its semiconducting properties make it a subject of interest for researchers investigating the intersection of inorganic synthesis and electronic material behavior.
Key Properties
Cross-validated computational properties for sodium metarsenite, 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 NaAsO3. 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 NaAsO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.42 | 0.0000 | -1.761 | — |
| P-1 (No. 2) | triclinic | 2.86 | 0.0000 | -6.056 | 3.47 |
| — | — | 2.93 | 0.0192 | -1.741 | — |
| — | — | 2.12 | 0.1306 | -1.630 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1881 | -1.299 | — |
| — | — | 1.08 | 0.2301 | -1.530 | — |
| — | — | 1.20 | 0.2309 | -1.530 | — |
| — | — | 0.94 | 0.2406 | -1.520 | — |
| — | — | 2.51 | 0.2531 | -1.507 | — |
| — | — | 0.00 | 0.2590 | -1.502 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3044 | -5.752 | 4.71 |
| — | — | 0.00 | 0.3133 | -1.447 | — |
Applications
Where sodium metarsenite is used.
Frequently Asked Questions
Common questions about sodium metarsenite, answered from cross-validated data.
What is NaAsO3?
NaAsO3 is a stable, semiconducting sodium arsenite compound used as a precursor in chemical synthesis and materials research.
What is NaAsO3 used for?
What is the band gap of NaAsO3?
Is NaAsO3 a metal, semiconductor, or insulator?
Is NaAsO3 thermodynamically stable?
What is the crystal structure of NaAsO3?
What is the density of NaAsO3?
How many polymorphs of NaAsO3 are known?
What elements does NaAsO3 contain?
Where does the data for NaAsO3 come from?
How It Compares
As a stable arsenite, NaAsO3 occupies a distinct position in inorganic chemistry, serving as a foundational material for understanding the structural behavior of alkali metal arsenites. Without direct structural analogs in this specific classification, it stands as a primary reference point for studying the coordination environments and electronic characteristics of arsenic-oxygen frameworks.
Data sources & attribution
- 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)
- 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.
Analyze NaAsO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →