LiBeP
LiBeP is a thermodynamically stable semiconducting compound composed of lithium, beryllium, and phosphorus.
About LiBeP
LiBeP is a distinct inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the thermodynamic convex hull, it exhibits notable stability, making it a subject of interest for researchers investigating new functional solids. Its composition of lithium, beryllium, and phosphorus places it in a unique chemical space that warrants further exploration for specialized electronic roles. The existence of multiple reported structural phases suggests a complex landscape of potential configurations that could be tuned for specific performance requirements. Its stability profile indicates that it is a robust candidate for experimental synthesis and characterization within the broader field of semiconductor science.
Key Properties
Cross-validated computational properties for LiBeP, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiBeP. 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 LiBeP, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 1.35 | 0.0000 | -0.704 | — |
| — | — | 1.33 | 0.0000 | -0.669 | — |
| P4/nmm (No. 129) | tetragonal | 1.16 | 0.0000 | -4.269 | 2.00 |
| P4/nmm (No. 129) | tetragonal | 1.35 | 0.0448 | -0.659 | — |
| — | — | 1.30 | 0.0963 | -0.573 | — |
| — | — | 2.19 | 0.1092 | -0.560 | — |
| P-6m2 (No. 187) | hexagonal | 0.98 | 0.5200 | -0.184 | — |
| — | — | 0.00 | 0.7221 | 0.053 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 1.97 |
| P-1 (No. 2) | triclinic | — | — | — | 1.64 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.98 |
| Cmme (No. 67) | orthorhombic | — | — | — | 2.25 |
Applications
Where LiBeP is used.
Frequently Asked Questions
Common questions about LiBeP, answered from cross-validated data.
What is LiBeP?
LiBeP is a thermodynamically stable semiconducting compound composed of lithium, beryllium, and phosphorus.
What is LiBeP used for?
What is the band gap of LiBeP?
Is LiBeP a metal, semiconductor, or insulator?
Is LiBeP thermodynamically stable?
What is the crystal structure of LiBeP?
How many polymorphs of LiBeP are known?
What elements does LiBeP contain?
Where does the data for LiBeP come from?
How It Compares
As a thermodynamically stable semiconductor, LiBeP serves as a foundational example of this specific ternary composition, representing a stable point in its chemical system that provides a benchmark for future exploration of similar lithium-beryllium-phosphide 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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