Rb2NpO4
Rb2NpO4 is a stable semiconducting neptunium oxide used in fundamental actinide materials research.
About Rb2NpO4
Rb2NpO4 is a complex neptunium-based oxide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within actinide chemistry.
This compound is of significant interest to researchers investigating the fundamental properties of transuranic materials. Its stability and distinct electronic character make it a valuable subject for understanding the behavior of neptunium in solid-state oxide systems.
Key Properties
Cross-validated computational properties for Rb2NpO4, 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 Rb2NpO4. 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 Rb2NpO4, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.38 | 0.0000 | -2.748 | — |
| I4/mmm (No. 139) | tetragonal | 0.27 | 0.0000 | -7.828 | 6.05 |
| — | — | 2.63 | 0.1816 | -2.203 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.94 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.80 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.12 |
Applications
Where Rb2NpO4 is used.
Frequently Asked Questions
Common questions about Rb2NpO4, answered from cross-validated data.
What is Rb2NpO4?
Rb2NpO4 is a stable semiconducting neptunium oxide used in fundamental actinide materials research.
What is Rb2NpO4 used for?
What is the band gap of Rb2NpO4?
Is Rb2NpO4 a metal, semiconductor, or insulator?
Is Rb2NpO4 thermodynamically stable?
What is the crystal structure of Rb2NpO4?
How many polymorphs of Rb2NpO4 are known?
What elements does Rb2NpO4 contain?
Where does the data for Rb2NpO4 come from?
How It Compares
As a specialized actinide oxide, Rb2NpO4 serves as a foundational example of stable neptunium-based compounds, providing critical data for the broader study of heavy element oxides where structural diversity is often limited.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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