NaP5
NaP5 is a semiconducting sodium phosphide compound that is considered a promising candidate for experimental synthesis.
About NaP5
NaP5 is a binary phosphide compound composed of sodium and phosphorus. It exhibits semiconducting electronic behavior, making it an interesting subject for materials research in solid-state electronics and potential energy storage technologies.
Because it is identified as a near-hull material, NaP5 is considered likely synthesizable under controlled experimental conditions. Its structural diversity, evidenced by multiple reported configurations across databases, suggests a complex landscape for potential phase engineering.
Key Properties
Cross-validated computational properties for NaP5, aggregated across 5 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 NaP5. 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 NaP5, 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. |
|---|---|---|---|---|---|
| — | — | 1.46 | 0.0000 | -0.403 | — |
| Pnma (No. 62) | orthorhombic | 1.30 | 0.0000 | -0.221 | — |
| Pnma (No. 62) | orthorhombic | 1.35 | 0.0100 | -8.327 | 2.35 |
| — | — | 0.00 | 0.4409 | 0.037 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.85 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.02 |
| P-1 (No. 2) | triclinic | — | — | — | 2.61 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 3.00 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 3.13 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.34 |
| P-1 (No. 2) | triclinic | — | — | — | 4.14 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.37 |
Applications
Where NaP5 is used.
Frequently Asked Questions
Common questions about NaP5, answered from cross-validated data.
What is NaP5?
NaP5 is a semiconducting sodium phosphide compound that is considered a promising candidate for experimental synthesis.
What is NaP5 used for?
What is the band gap of NaP5?
Is NaP5 a metal, semiconductor, or insulator?
Is NaP5 thermodynamically stable?
What is the crystal structure of NaP5?
How many polymorphs of NaP5 are known?
What elements does NaP5 contain?
Where does the data for NaP5 come from?
How It Compares
As a member of the sodium-phosphorus binary system, NaP5 occupies a unique position within the broader class of alkali metal phosphides. While many phosphides are studied for their ionic or metallic properties, this compound distinguishes itself through its semiconducting nature and its proximity to the thermodynamic stability hull, marking it as a viable target for synthetic exploration.
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.
- 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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