Ba4P12Pt8
Ba4P12Pt8 is a thermodynamically stable, semiconducting ternary alloy composed of barium, phosphorus, and platinum.
About Ba4P12Pt8
Ba4P12Pt8 is a complex ternary platinum-group alloy that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within the broader family of phosphide-based metallic compounds.
This material is of significant interest in materials science due to its unique structural stability and electronic properties. It serves as a specialized candidate for researchers exploring advanced catalytic pathways where the interplay between barium, phosphorus, and platinum can be leveraged for specific chemical transformations.
Key Properties
Cross-validated computational properties for Ba4P12Pt8, 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.
Reported Structures
Lowest-energy structures reported for Ba4P12Pt8, 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 | 0.13 | 0.0000 | -5.950 | 7.56 |
| — | — | — | — | — | 6.29 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Ba4P12Pt8 is used.
Frequently Asked Questions
Common questions about Ba4P12Pt8, answered from cross-validated data.
What is Ba4P12Pt8?
Ba4P12Pt8 is a thermodynamically stable, semiconducting ternary alloy composed of barium, phosphorus, and platinum.
What is Ba4P12Pt8 used for?
What is the band gap of Ba4P12Pt8?
Is Ba4P12Pt8 a metal, semiconductor, or insulator?
Is Ba4P12Pt8 thermodynamically stable?
What is the crystal structure of Ba4P12Pt8?
What is the density of Ba4P12Pt8?
How many polymorphs of Ba4P12Pt8 are known?
What elements does Ba4P12Pt8 contain?
Where does the data for Ba4P12Pt8 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloy catalysts, Ba4P12Pt8 distinguishes itself through its ternary composition and semiconducting nature, contrasting with simpler binary systems like BaPd or the ruthenium-based P3Ru. While many members of this class are metallic, the specific electronic configuration of this barium-rich phosphide offers a unique structural framework compared to the more common pnictide-based catalysts like As2Pt or As2Ir.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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