Ba16In16Se40
This complex quaternary chalcogenide is a semiconductor material characterized by its unique cage-like crystal structure. It is primarily studied for its potential in thermoelectric energy conversion and optoelectronic applications due to its distinct electronic properties.
Key Properties
Cross-validated computational properties for Ba16In16Se40, 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 Ba16In16Se40, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 1.28 | 0.0048 | -4.497 | 5.11 |
| Pbca (No. 61) | — | — | — | — | — |
| — | — | — | — | — | 5.12 |
Applications
Where Ba16In16Se40 is used.
Frequently Asked Questions
Common questions about Ba16In16Se40, answered from cross-validated data.
What is Ba16In16Se40?
This complex quaternary chalcogenide is a semiconductor material characterized by its unique cage-like crystal structure. It is primarily studied for its potential in thermoelectric energy conversion and optoelectronic applications due to its distinct electronic properties.
What is Ba16In16Se40 used for?
What is the band gap of Ba16In16Se40?
Is Ba16In16Se40 a metal, semiconductor, or insulator?
Is Ba16In16Se40 thermodynamically stable?
What is the crystal structure of Ba16In16Se40?
What is the density of Ba16In16Se40?
How many polymorphs of Ba16In16Se40 are known?
What elements does Ba16In16Se40 contain?
Where does the data for Ba16In16Se40 come from?
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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