BaPt
BaPt is a stable, metallic intermetallic compound composed of barium and platinum, primarily utilized in research related to catalysis and materials science.
About BaPt
BaPt is a metallic intermetallic compound belonging to the platinum-group alloy catalyst class. Its position on the convex hull confirms it as a thermodynamically stable phase, making it a robust candidate for fundamental materials research and catalytic studies. The material exhibits significant structural diversity, with numerous reported configurations across multiple databases, highlighting its complex coordination chemistry. As a metallic system, it offers unique electronic properties that distinguish it from insulating or semiconducting catalysts. This stability and structural variety make it an essential subject for understanding the behavior of alkaline earth-platinum alloys in advanced chemical processes.
Key Properties
Cross-validated computational properties for BaPt, aggregated across 5 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 BaPt. 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 BaPt, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -4.744 | 8.88 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.50 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 9.19 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 8.71 |
| No. 0 | unknown | — | — | — | 4.60 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 9.03 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 6.09 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 6.08 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.10 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P21 (No. 4) | Monoclinic | — | — | — | 6.49 |
| P21 (No. 4) | Monoclinic | — | — | — | 6.00 |
Applications
Where BaPt is used.
Frequently Asked Questions
Common questions about BaPt, answered from cross-validated data.
What is BaPt?
BaPt is a stable, metallic intermetallic compound composed of barium and platinum, primarily utilized in research related to catalysis and materials science.
What is BaPt used for?
What is the band gap of BaPt?
Is BaPt a metal, semiconductor, or insulator?
Is BaPt thermodynamically stable?
What is the crystal structure of BaPt?
What is the density of BaPt?
How many polymorphs of BaPt are known?
What elements does BaPt contain?
Where does the data for BaPt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, BaPt stands out for its high thermodynamic stability compared to more volatile or metastable members like As2Pt or IrSe2. While many siblings in this class, such as BaPd, share similar alkaline-earth or transition-metal configurations, BaPt is distinguished by its specific electronic density and structural versatility, which sets it apart from the more common ruthenium-based catalysts like P3Ru or GeRu.
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).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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