BaPt2
Barium diplatinide is an intermetallic compound composed of barium and platinum. It is primarily studied in materials science research for its structural properties and behavior as a metallic phase.
Overview
Key Properties
Cross-validated computational properties for BaPt2, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
5 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaPt2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -5.413 | 13.53 |
| Fd-3m (No. 227) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 6.77 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.70 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.85 |
| P1 (No. 1) | Triclinic | — | — | — | 7.86 |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 6.28 |
| I4/mcm (No. 140) | — | — | — | — | — |
| Fd-3m (No. 227) | Cubic | — | — | — | 13.27 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.44 |
| — | — | — | — | — | 11.26 |
Uses
Applications
Where BaPt2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about BaPt2, answered from cross-validated data.
What is BaPt2?
Barium diplatinide is an intermetallic compound composed of barium and platinum. It is primarily studied in materials science research for its structural properties and behavior as a metallic phase.
More questions
What is BaPt2 used for?
BaPt2 is used in materials science research and solid-state chemistry studies.
What is the band gap of BaPt2?
BaPt2 is computed to be metallic (no band gap) in the reported DFT structures.
Is BaPt2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is BaPt2 thermodynamically stable?
Yes — BaPt2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaPt2?
The lowest-energy reported polymorph of BaPt2 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of BaPt2?
The computed density of the ground-state structure of BaPt2 is 13.53 g/cm³.
How many polymorphs of BaPt2 are known?
14 structures of BaPt2 are reported across 5 databases, spanning 6 distinct space groups.
What elements does BaPt2 contain?
BaPt2 contains Ba and Pt (2 elements).
Where does the data for BaPt2 come from?
BaPt2 data is cross-referenced from materials_project, jarvis, mpaloe, nomad, omat24.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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