LuP5
LuP5 is a semiconducting lutetium phosphide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About LuP5
LuP5 is a semiconducting binary compound composed of lutetium and phosphorus. Its electronic character suggests potential utility in specialized electronic or optoelectronic applications where specific band structures are required for device performance.
As a near-hull material, this compound occupies a favorable thermodynamic position that suggests it is likely synthesizable under controlled laboratory conditions. The existence of multiple reported structures across databases highlights its significance as a subject of ongoing structural investigation in inorganic chemistry.
Key Properties
Cross-validated computational properties for LuP5, aggregated across 4 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 LuP5. 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 LuP5, 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. |
|---|---|---|---|---|---|
| — | — | 0.36 | 0.0000 | -0.715 | — |
| P21/m (No. 11) | monoclinic | 0.33 | 0.0040 | -0.558 | — |
| P21/m (No. 11) | monoclinic | 0.14 | 0.0082 | -14.446 | 4.66 |
| C2 (No. 5) | monoclinic | — | — | — | 4.38 |
| C2 (No. 5) | monoclinic | — | — | — | 8.05 |
| C2 (No. 5) | monoclinic | — | — | — | 5.61 |
Applications
Where LuP5 is used.
Frequently Asked Questions
Common questions about LuP5, answered from cross-validated data.
What is LuP5?
LuP5 is a semiconducting lutetium phosphide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is LuP5 used for?
What is the band gap of LuP5?
Is LuP5 a metal, semiconductor, or insulator?
Is LuP5 thermodynamically stable?
What is the crystal structure of LuP5?
How many polymorphs of LuP5 are known?
What elements does LuP5 contain?
Where does the data for LuP5 come from?
How It Compares
As a unique binary phosphide, LuP5 represents a specific structural candidate within the broader family of rare-earth polyphosphides, serving as a critical data point for researchers mapping the stability and electronic properties of lutetium-based materials.
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.
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