BaP3
BaP3 is a thermodynamically stable semiconducting compound composed of barium and phosphorus.
About BaP3
BaP3 is a barium phosphide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable material located on the convex hull, it represents a robust phase within the barium-phosphorus chemical space. Its structural complexity is evidenced by numerous reported configurations across multiple materials databases, highlighting its significance in solid-state chemistry research.
The compound serves as a subject of interest for understanding the interplay between alkaline earth metals and pnictogens. Its stability suggests potential for integration into specialized electronic or optoelectronic devices where precise control over semiconducting properties is required.
Key Properties
Cross-validated computational properties for BaP3, 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 BaP3. 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 BaP3, 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. |
|---|---|---|---|---|---|
| — | — | 0.70 | 0.0000 | -0.854 | — |
| C2/m (No. 12) | monoclinic | 0.59 | 0.0000 | -0.755 | — |
| C2/m (No. 12) | monoclinic | 0.55 | 0.0000 | -5.206 | 3.79 |
| P21/c (No. 14) | monoclinic | 1.35 | 0.0115 | -5.194 | 3.73 |
| P1 (No. 1) | triclinic | 0.00 | 0.1520 | -0.604 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.3245 | -0.431 | — |
| — | — | 0.00 | 0.4013 | -0.453 | — |
| — | — | 0.00 | 0.8793 | 0.025 | — |
| — | — | 0.00 | 0.9943 | 0.140 | — |
| — | — | 0.00 | 1.0434 | 0.189 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.77 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 2.90 |
Applications
Where BaP3 is used.
Frequently Asked Questions
Common questions about BaP3, answered from cross-validated data.
What is BaP3?
BaP3 is a thermodynamically stable semiconducting compound composed of barium and phosphorus.
What is BaP3 used for?
What is the band gap of BaP3?
Is BaP3 a metal, semiconductor, or insulator?
Is BaP3 thermodynamically stable?
What is the crystal structure of BaP3?
How many polymorphs of BaP3 are known?
What elements does BaP3 contain?
Where does the data for BaP3 come from?
How It Compares
As a standalone representative of its specific stoichiometry, BaP3 serves as a foundational reference point for understanding the structural diversity of barium-rich phosphides. Its position on the convex hull makes it a benchmark for stability compared to other potential phases in the binary system.
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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