Ba1Li2Pb1
This is a ternary intermetallic compound composed of barium, lithium, and lead. It is primarily studied in materials science research for its structural properties and potential roles in solid-state chemistry investigations.
BaLiPb
Overview
Key Properties
Cross-validated computational properties for Ba1Li2Pb1, aggregated across 2 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.
0.27 eV
Range across DFT structures
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.
1.544 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba1Li2Pb1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.27 | 1.5438 | -1.207 | 0.41 |
| P2/m (No. 10) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Uses
Applications
Where Ba1Li2Pb1 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ba1Li2Pb1, answered from cross-validated data.
What is Ba1Li2Pb1?
This is a ternary intermetallic compound composed of barium, lithium, and lead. It is primarily studied in materials science research for its structural properties and potential roles in solid-state chemistry investigations.
More questions
What is Ba1Li2Pb1 used for?
Ba1Li2Pb1 is used in materials science research and solid-state chemistry studies.
What is the band gap of Ba1Li2Pb1?
Ba1Li2Pb1 has a DFT-computed band gap of 0.27 eV across 27 reported structures.
Is Ba1Li2Pb1 a metal, semiconductor, or insulator?
With a band gap up to 0.27 eV it is a semiconductor.
Is Ba1Li2Pb1 thermodynamically stable?
Ba1Li2Pb1 has a lowest energy above hull of 1.544 eV/atom (above hull).
What is the crystal structure of Ba1Li2Pb1?
The lowest-energy reported polymorph of Ba1Li2Pb1 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Ba1Li2Pb1?
The computed density of the ground-state structure of Ba1Li2Pb1 is 0.41 g/cm³.
How many polymorphs of Ba1Li2Pb1 are known?
27 structures of Ba1Li2Pb1 are reported across 2 databases, spanning 16 distinct space groups.
What elements does Ba1Li2Pb1 contain?
Ba1Li2Pb1 contains Ba, Li, and Pb (3 elements).
Where does the data for Ba1Li2Pb1 come from?
Ba1Li2Pb1 data is cross-referenced from materials_project, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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