NaSO4
NaSO4 is a metastable, insulating inorganic compound characterized by a wide electronic band gap.
About NaSO4
NaSO4 is an insulating compound characterized by a wide electronic band gap. As a metastable material, it represents a unique phase that offers researchers opportunities to investigate complex structural arrangements and chemical bonding behaviors within its specific atomic framework. Its electronic nature makes it a subject of interest for fundamental studies in solid-state chemistry. Given its status as a metastable phase, the compound is often analyzed to understand the kinetic and thermodynamic factors that govern its formation and potential persistence under various conditions. This makes it a valuable entry for researchers mapping the landscape of sodium-sulfur-oxygen systems.
Key Properties
Cross-validated computational properties for NaSO4, 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 NaSO4. 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 NaSO4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.64 | 0.0000 | -1.487 | — |
| — | — | 3.69 | 0.0291 | -1.758 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0773 | -6.020 | 2.39 |
| P-1 (No. 2) | triclinic | 3.57 | 0.1515 | -5.946 | 2.44 |
| P-1 (No. 2) | triclinic | — | — | — | 2.60 |
| P-1 (No. 2) | triclinic | — | — | — | 2.39 |
| P-1 (No. 2) | triclinic | — | — | — | 2.59 |
| P-1 (No. 2) | triclinic | — | — | — | 2.48 |
| P-1 (No. 2) | triclinic | — | — | — | 2.43 |
| P-1 (No. 2) | triclinic | — | — | — | 2.44 |
| P-1 (No. 2) | triclinic | — | — | — | 2.53 |
Frequently Asked Questions
Common questions about NaSO4, answered from cross-validated data.
What is NaSO4?
NaSO4 is a metastable, insulating inorganic compound characterized by a wide electronic band gap.
What is the band gap of NaSO4?
Is NaSO4 a metal, semiconductor, or insulator?
Is NaSO4 thermodynamically stable?
What is the crystal structure of NaSO4?
How many polymorphs of NaSO4 are known?
What elements does NaSO4 contain?
Where does the data for NaSO4 come from?
How It Compares
As a standalone entry in this context, NaSO4 serves as a representative example of metastable, wide-gap insulating materials. Its existence across multiple databases highlights its importance as a specific structural target for those studying non-equilibrium phases in inorganic chemistry.
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)
- 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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