Na6P2
Na6P2 is a thermodynamically stable, semiconducting sodium phosphide characterized by a diverse range of known structural arrangements.
About Na6P2
Na6P2 is a binary sodium phosphide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within the sodium-phosphorus chemical space. Its structural diversity is highlighted by numerous reported configurations across multiple databases, indicating a complex landscape for this material. The compound is of significant interest to researchers investigating alkali metal phosphides for their unique electronic and structural properties. By maintaining stability under standard conditions, it serves as a reliable subject for studying the fundamental interactions between sodium and phosphorus in solid-state systems.
Key Properties
Cross-validated computational properties for Na6P2, 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.
Reported Structures
Lowest-energy structures reported for Na6P2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.40 | 0.0000 | -5.385 | 1.81 |
| — | — | — | — | — | 1.76 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 1.76 |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Applications
Where Na6P2 is used.
Frequently Asked Questions
Common questions about Na6P2, answered from cross-validated data.
What is Na6P2?
Na6P2 is a thermodynamically stable, semiconducting sodium phosphide characterized by a diverse range of known structural arrangements.
What is Na6P2 used for?
What is the band gap of Na6P2?
Is Na6P2 a metal, semiconductor, or insulator?
Is Na6P2 thermodynamically stable?
What is the crystal structure of Na6P2?
What is the density of Na6P2?
How many polymorphs of Na6P2 are known?
What elements does Na6P2 contain?
Where does the data for Na6P2 come from?
How It Compares
As a distinct binary phosphide, Na6P2 occupies a specialized niche in materials chemistry. While it lacks direct siblings in this specific dataset, it serves as a foundational example of how alkali-rich pnictides can achieve thermodynamic stability, providing a baseline for understanding the structural and electronic trends of similar compounds in the broader class of metal phosphides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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