LaP3Si
LaP3Si is a stable, semiconducting ternary compound containing lanthanum, phosphorus, and silicon.
About LaP3Si
LaP3Si is a complex ternary compound composed of lanthanum, phosphorus, and silicon. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic applications where specific charge carrier behaviors are required. The material has been identified across multiple structural databases, reflecting its significance in systematic materials discovery efforts. Its existence as a well-defined, stable phase provides a reliable platform for researchers to investigate the interplay between rare-earth elements and p-block metalloids in complex lattice frameworks.
Key Properties
Cross-validated computational properties for LaP3Si, 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 LaP3Si. 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 LaP3Si, 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 | 0.52 | 0.0000 | -13.967 | 3.91 |
| Cmc21 (No. 36) | orthorhombic | 0.95 | 0.0034 | -11.784 | 4.11 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0922 | -13.875 | 4.03 |
| No. 0 | unknown | — | — | — | 1.00 |
| No. 0 | unknown | — | — | — | 0.99 |
| — | — | — | — | — | 3.85 |
| Pbca (No. 61) | — | — | — | — | — |
Applications
Where LaP3Si is used.
Frequently Asked Questions
Common questions about LaP3Si, answered from cross-validated data.
What is LaP3Si?
LaP3Si is a stable, semiconducting ternary compound containing lanthanum, phosphorus, and silicon.
What is LaP3Si used for?
What is the band gap of LaP3Si?
Is LaP3Si a metal, semiconductor, or insulator?
Is LaP3Si thermodynamically stable?
What is the crystal structure of LaP3Si?
What is the density of LaP3Si?
How many polymorphs of LaP3Si are known?
What elements does LaP3Si contain?
Where does the data for LaP3Si come from?
How It Compares
As a distinct ternary phase, LaP3Si serves as an important reference point for understanding the structural and electronic diversity possible within lanthanum-phosphorus-silicon systems. While it represents a unique stoichiometry, its stability suggests it may share fundamental bonding characteristics with other rare-earth pnictide-silicides, providing a benchmark for evaluating the properties of related compounds in this compositional space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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