LiP5
LiP5 is a semiconducting lithium phosphide compound that is considered a viable candidate for synthesis due to its thermodynamic stability.
About LiP5
LiP5 is a semiconducting binary compound composed of lithium and phosphorus. Its electronic character positions it as a material of interest for specialized semiconductor research, where the interplay between alkali metal cations and phosphorus networks dictates its physical properties. The compound is characterized as a near-hull phase, suggesting it is thermodynamically accessible for synthesis. With multiple reported structural configurations, it remains a subject of investigation for those exploring the structural diversity of lithium-phosphorus systems.
Key Properties
Cross-validated computational properties for LiP5, 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 LiP5. 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 LiP5, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 1.25 | 0.0000 | -0.238 | — |
| Pna21 (No. 33) | orthorhombic | 1.26 | 0.0077 | -8.139 | 2.34 |
| — | — | 1.27 | 0.0178 | -0.403 | — |
| Pna21 (No. 33) | orthorhombic | 0.61 | 0.0939 | -0.144 | — |
| Pna21 (No. 33) | orthorhombic | 0.51 | 0.0963 | -8.050 | 2.28 |
| — | — | 0.00 | 0.6936 | 0.273 | — |
| Pna21 (No. 33) | orthorhombic | — | — | — | 2.35 |
| P1 (No. 1) | triclinic | — | — | — | 2.27 |
| Cm (No. 8) | monoclinic | — | — | — | 2.33 |
| Cm (No. 8) | monoclinic | — | — | — | 2.36 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.99 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.60 |
Applications
Where LiP5 is used.
Frequently Asked Questions
Common questions about LiP5, answered from cross-validated data.
What is LiP5?
LiP5 is a semiconducting lithium phosphide compound that is considered a viable candidate for synthesis due to its thermodynamic stability.
What is LiP5 used for?
What is the band gap of LiP5?
Is LiP5 a metal, semiconductor, or insulator?
Is LiP5 thermodynamically stable?
What is the crystal structure of LiP5?
What is the density of LiP5?
How many polymorphs of LiP5 are known?
What elements does LiP5 contain?
Where does the data for LiP5 come from?
How It Compares
As a unique binary phase in the lithium-phosphorus system, LiP5 serves as a distinct structural variation compared to more common lithium phosphides. Its specific stoichiometry and semiconducting nature provide a different electronic landscape than the more ionically dominated phases, marking it as a critical point of study for understanding phosphorus-rich lithium compounds.
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.
- 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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