BaLiP
BaLiP is a stable, semiconducting ternary phosphide compound composed of barium, lithium, and phosphorus.
About BaLiP
BaLiP is a ternary phosphide that exhibits semiconducting electronic character. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement of barium, lithium, and phosphorus atoms.
The material is characterized by a well-defined structural profile, supported by multiple entries across experimental and computational databases. Its stability and semiconducting nature make it a subject of interest for researchers investigating new functional inorganic materials.
Key Properties
Cross-validated computational properties for BaLiP, 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 BaLiP. 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 BaLiP, 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. |
|---|---|---|---|---|---|
| — | — | 1.12 | 0.0000 | -0.997 | — |
| P63/mmc (No. 194) | hexagonal | 0.98 | 0.0000 | -1.036 | — |
| P63/mmc (No. 194) | hexagonal | 0.96 | 0.0000 | -3.991 | 3.75 |
| — | — | 1.10 | 0.0002 | -0.997 | — |
| — | — | 1.08 | 0.0091 | -0.988 | — |
| P-6m2 (No. 187) | hexagonal | 0.70 | 0.0333 | -3.957 | 3.81 |
| — | — | 0.95 | 0.0337 | -0.963 | — |
| P-6m2 (No. 187) | hexagonal | 0.72 | 0.0339 | -1.002 | — |
| — | — | 0.91 | 0.0683 | -0.929 | — |
| — | — | 1.49 | 0.1353 | -0.862 | — |
| — | — | 0.38 | 0.3047 | -0.692 | — |
| — | — | 0.00 | 0.3755 | -0.621 | — |
Applications
Where BaLiP is used.
Frequently Asked Questions
Common questions about BaLiP, answered from cross-validated data.
What is BaLiP?
BaLiP is a stable, semiconducting ternary phosphide compound composed of barium, lithium, and phosphorus.
What is BaLiP used for?
What is the band gap of BaLiP?
Is BaLiP a metal, semiconductor, or insulator?
Is BaLiP thermodynamically stable?
What is the crystal structure of BaLiP?
How many polymorphs of BaLiP are known?
What elements does BaLiP contain?
Where does the data for BaLiP come from?
How It Compares
As a ternary phosphide, BaLiP occupies a distinct position in materials science where the combination of alkaline earth, alkali, and pnictogen elements creates unique structural motifs. Unlike simpler binary phosphides, this compound leverages its specific stoichiometry to maintain thermodynamic stability, serving as a reference point for exploring complex quaternary or doped systems in the future.
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)
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