Na3AsO4
Sodium arsenate · Sodium orthoarsenate
Sodium arsenate is a stable, insulating inorganic salt used primarily as a chemical reagent and precursor in scientific research.
About Sodium arsenate
Sodium arsenate is a well-characterized inorganic compound that exists as a thermodynamically stable phase. Its electronic structure is defined by a wide band gap, classifying it as an insulator under standard conditions. The compound is notable for its structural diversity, with multiple reported crystal configurations across major materials databases.
This material serves as a precursor in various chemical processes and is frequently utilized in specialized laboratory settings. Due to its stability, it remains a reliable subject for fundamental studies in inorganic chemistry and solid-state science.
Key Properties
Cross-validated computational properties for Sodium arsenate, 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 Na3AsO4. 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 Na3AsO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.52 | 0.0000 | -1.952 | — |
| Pmn21 (No. 31) | orthorhombic | 3.44 | 0.0000 | -1.821 | — |
| Pmn21 (No. 31) | orthorhombic | 3.23 | 0.0000 | -5.605 | 2.97 |
| — | — | 3.26 | 0.0164 | -1.936 | — |
| — | — | 3.44 | 0.0364 | -1.916 | — |
| — | — | 3.35 | 0.0509 | -1.901 | — |
| — | — | 2.32 | 0.1490 | -1.803 | — |
| — | — | 2.35 | 0.1731 | -1.779 | — |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 2.99 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 2.89 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 2.81 |
Applications
Where Sodium arsenate is used.
Frequently Asked Questions
Common questions about Sodium arsenate, answered from cross-validated data.
What is Na3AsO4?
Sodium arsenate is a stable, insulating inorganic salt used primarily as a chemical reagent and precursor in scientific research.
What is Na3AsO4 used for?
What is the band gap of Na3AsO4?
Is Na3AsO4 a metal, semiconductor, or insulator?
Is Na3AsO4 thermodynamically stable?
What is the crystal structure of Na3AsO4?
How many polymorphs of Na3AsO4 are known?
What elements does Na3AsO4 contain?
Where does the data for Na3AsO4 come from?
How It Compares
As a stable, wide-gap insulator, sodium arsenate represents a classic example of an alkali metal oxoanion salt. While it occupies a unique position in its specific chemical family, it reflects the broader trends of stability and insulating behavior observed in similar sodium-based arsenate compounds.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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