BaP10
BaP10 is a semiconducting barium phosphide compound that is theoretically stable enough to be synthesized for material science research.
About BaP10
BaP10 is a binary phosphide composed of barium and phosphorus. It exhibits semiconducting electronic behavior, positioning it as a material of interest for specialized semiconductor research and potential integration into electronic devices.
Due to its near-hull thermodynamic stability, this compound is considered a viable candidate for experimental synthesis. Its structural characterization across multiple databases highlights its importance in the study of phosphorus-rich barium phases.
Key Properties
Cross-validated computational properties for BaP10, 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 BaP10. 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 BaP10, 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. |
|---|---|---|---|---|---|
| — | — | 1.28 | 0.0000 | -0.487 | — |
| Cmc21 (No. 36) | orthorhombic | 1.21 | 0.0000 | -0.305 | — |
| Cmc21 (No. 36) | orthorhombic | 1.30 | 0.0036 | -5.355 | 2.93 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.98 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.90 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.94 |
Applications
Where BaP10 is used.
Frequently Asked Questions
Common questions about BaP10, answered from cross-validated data.
What is BaP10?
BaP10 is a semiconducting barium phosphide compound that is theoretically stable enough to be synthesized for material science research.
What is BaP10 used for?
What is the band gap of BaP10?
Is BaP10 a metal, semiconductor, or insulator?
Is BaP10 thermodynamically stable?
What is the crystal structure of BaP10?
How many polymorphs of BaP10 are known?
What elements does BaP10 contain?
Where does the data for BaP10 come from?
How It Compares
As a phosphorus-rich binary compound, BaP10 occupies a unique niche in the landscape of barium phosphides. While many phosphides are known for their metallic or insulating properties, this specific stoichiometry offers a semiconducting profile that distinguishes it from more common, simpler barium-phosphorus phases.
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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