Ba2InSbSe5
Ba2InSbSe5 is a thermodynamically stable quaternary semiconductor composed of barium, indium, antimony, and selenium.
About Ba2InSbSe5
Ba2InSbSe5 is a quaternary selenide compound characterized by its stable semiconducting nature. As a material residing on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for fundamental materials research and electronic applications. Its complex composition involving barium, indium, antimony, and selenium allows for unique structural arrangements that are of interest to solid-state chemists.
The compound is recognized for its structural diversity, with multiple reported configurations across various databases. This structural flexibility suggests that Ba2InSbSe5 could be tuned for specific electronic or optical functions, positioning it as a noteworthy subject for those investigating new chalcogenide semiconductors.
Key Properties
Cross-validated computational properties for Ba2InSbSe5, aggregated across 4 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 Ba2InSbSe5. 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 Ba2InSbSe5, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.77 | 0.0000 | -4.565 | 5.34 |
| Cmc21 (No. 36) | orthorhombic | 0.72 | 0.0000 | -1.265 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 5.65 |
Applications
Where Ba2InSbSe5 is used.
Frequently Asked Questions
Common questions about Ba2InSbSe5, answered from cross-validated data.
What is Ba2InSbSe5?
Ba2InSbSe5 is a thermodynamically stable quaternary semiconductor composed of barium, indium, antimony, and selenium.
What is Ba2InSbSe5 used for?
What is the band gap of Ba2InSbSe5?
Is Ba2InSbSe5 a metal, semiconductor, or insulator?
Is Ba2InSbSe5 thermodynamically stable?
What is the crystal structure of Ba2InSbSe5?
What is the density of Ba2InSbSe5?
How many polymorphs of Ba2InSbSe5 are known?
What elements does Ba2InSbSe5 contain?
Where does the data for Ba2InSbSe5 come from?
How It Compares
As a quaternary chalcogenide, Ba2InSbSe5 represents a specialized class of semiconducting materials where the precise arrangement of its constituent elements dictates its electronic behavior. Unlike simpler binary or ternary systems, this compound offers a complex structural landscape that provides a foundation for exploring advanced optoelectronic properties within the broader family of barium-based selenides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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