Li3P
trilithium phosphide · lithium phosphide
Li3P is a stable, semiconducting binary compound composed of lithium and phosphorus.
About trilithium phosphide
Li3P is a binary phosphide that exhibits semiconducting electronic behavior. As a material that resides on the convex hull, it is recognized for its thermodynamic stability, making it a reliable subject for structural and chemical investigations.
Its unique electronic properties and structural integrity have made it a point of interest in materials science. Researchers study this compound to better understand the behavior of lithium-based semiconductors and their potential roles in specialized chemical synthesis and solid-state applications.
Key Properties
Cross-validated computational properties for trilithium phosphide, 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 Li3P. 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 Li3P, 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 | 0.90 | 0.0000 | -0.790 | — |
| P63/mmc (No. 194) | hexagonal | 0.90 | 0.0000 | -0.790 | — |
| — | — | 0.76 | 0.0000 | -0.764 | — |
| P63/mmc (No. 194) | hexagonal | 0.70 | 0.0000 | -4.850 | 1.48 |
| — | — | 1.80 | 0.0275 | -0.736 | — |
| — | — | 1.82 | 0.0311 | -0.733 | — |
| — | — | 1.18 | 0.1168 | -0.647 | — |
| — | — | 0.00 | 0.1544 | -0.609 | — |
| — | — | 0.00 | 0.2899 | -0.474 | — |
| P6/mmm (No. 191) | hexagonal | 0.36 | 0.6688 | -0.121 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 1.46 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 1.47 |
Applications
Where trilithium phosphide is used.
Frequently Asked Questions
Common questions about trilithium phosphide, answered from cross-validated data.
What is Li3P?
Li3P is a stable, semiconducting binary compound composed of lithium and phosphorus.
What is Li3P used for?
What is the band gap of Li3P?
Is Li3P a metal, semiconductor, or insulator?
Is Li3P thermodynamically stable?
What is the crystal structure of Li3P?
How many polymorphs of Li3P are known?
What elements does Li3P contain?
Where does the data for Li3P come from?
How It Compares
As a binary lithium phosphide, this compound serves as a fundamental reference point for understanding the interaction between alkali metals and pnictogens. It occupies a distinct position in the landscape of inorganic semiconductors, providing a stable baseline for exploring the electronic and structural trends of lithium-based materials.
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)
- 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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