BaP2
BaP2 is a stable semiconducting compound composed of barium and phosphorus that is frequently studied for its structural diversity.
About BaP2
BaP2 is a binary barium phosphide that exists as a thermodynamically stable phase on the convex hull. As a semiconducting material, it represents a significant subject of study within the broader landscape of metal-phosphide compounds, characterized by its robust structural integrity and electronic potential. The compound has garnered substantial research interest, evidenced by a high volume of reported structural configurations across major materials databases. This extensive documentation underscores its importance as a foundational material for exploring phosphorus-based semiconductor chemistry.
Key Properties
Cross-validated computational properties for BaP2, 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 BaP2. 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 BaP2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.60 | 0.0000 | -0.918 | — |
| P21/c (No. 14) | monoclinic | 0.56 | 0.0000 | -5.053 | 4.02 |
| — | — | 0.00 | 0.5009 | -0.467 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.9578 | 0.040 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.34 |
| P-1 (No. 2) | triclinic | — | — | — | 2.66 |
| P-1 (No. 2) | triclinic | — | — | — | 3.66 |
| P-1 (No. 2) | triclinic | — | — | — | 2.37 |
| P-1 (No. 2) | triclinic | — | — | — | 2.74 |
| P-1 (No. 2) | triclinic | — | — | — | 3.62 |
| P-1 (No. 2) | triclinic | — | — | — | 2.36 |
| P-1 (No. 2) | triclinic | — | — | — | 1.86 |
Applications
Where BaP2 is used.
Frequently Asked Questions
Common questions about BaP2, answered from cross-validated data.
What is BaP2?
BaP2 is a stable semiconducting compound composed of barium and phosphorus that is frequently studied for its structural diversity.
What is BaP2 used for?
What is the band gap of BaP2?
Is BaP2 a metal, semiconductor, or insulator?
Is BaP2 thermodynamically stable?
What is the crystal structure of BaP2?
How many polymorphs of BaP2 are known?
What elements does BaP2 contain?
Where does the data for BaP2 come from?
How It Compares
As a distinct binary phosphide, BaP2 serves as a primary reference point for understanding the structural and electronic behavior of alkaline-earth metal phosphides. Its position on the convex hull establishes it as a highly stable baseline for comparing the reactivity and phase transitions of other metal-phosphide systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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