Na5NpO6
Na5NpO6 is a thermodynamically stable semiconducting oxide containing neptunium, sodium, and oxygen.
About Na5NpO6
Na5NpO6 is a complex neptunium-based oxide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement within the chemistry of transuranic elements.
This compound is of significant interest to researchers studying actinide materials and the fundamental bonding characteristics of neptunium in oxygen-rich environments. Its stability makes it a valuable subject for investigating the electronic and structural trends of heavy metal oxides.
Key Properties
Cross-validated computational properties for Na5NpO6, 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 Na5NpO6. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Na5NpO6, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Na5NpO6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.38 | 0.0000 | -6.560 | 4.87 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.59 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.74 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.73 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.84 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na5NpO6.
Applications
Where Na5NpO6 is used.
Frequently Asked Questions
Common questions about Na5NpO6, answered from cross-validated data.
What is Na5NpO6?
Na5NpO6 is a thermodynamically stable semiconducting oxide containing neptunium, sodium, and oxygen.
What is Na5NpO6 used for?
What is the band gap of Na5NpO6?
Is Na5NpO6 a metal, semiconductor, or insulator?
Is Na5NpO6 thermodynamically stable?
What is the crystal structure of Na5NpO6?
What is the density of Na5NpO6?
How many polymorphs of Na5NpO6 are known?
How is Na5NpO6 synthesized?
What elements does Na5NpO6 contain?
Where does the data for Na5NpO6 come from?
How It Compares
As a unique neptunium-based oxide, Na5NpO6 serves as a critical reference point for understanding the structural diversity of alkali actinide oxides. It occupies a distinct position in materials databases, providing a stable benchmark for computational and experimental studies of actinide-oxygen coordination environments.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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