Ba2DyGaSe5
Ba2DyGaSe5 is a semiconducting quaternary selenide compound that is considered thermodynamically stable and a candidate for experimental synthesis.
About Ba2DyGaSe5
Ba2DyGaSe5 is a quaternary selenide compound featuring barium, dysprosium, gallium, and selenium. Its electronic character identifies it as a semiconductor, making it a subject of interest for specialized optoelectronic and solid-state applications.
As a near-hull material, it is considered thermodynamically stable and likely synthesizable under appropriate laboratory conditions. The compound represents a specific structural arrangement within the broader family of complex chalcogenides.
Key Properties
Cross-validated computational properties for Ba2DyGaSe5, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ba2DyGaSe5. 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 Ba2DyGaSe5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.66 | 0.0000 | -1.748 | — |
| P-1 (No. 2) | triclinic | 1.67 | 0.0019 | -5.125 | 5.49 |
| P-1 (No. 2) | triclinic | — | — | — | 5.77 |
Applications
Where Ba2DyGaSe5 is used.
Frequently Asked Questions
Common questions about Ba2DyGaSe5, answered from cross-validated data.
What is Ba2DyGaSe5?
Ba2DyGaSe5 is a semiconducting quaternary selenide compound that is considered thermodynamically stable and a candidate for experimental synthesis.
What is Ba2DyGaSe5 used for?
What is the band gap of Ba2DyGaSe5?
Is Ba2DyGaSe5 a metal, semiconductor, or insulator?
Is Ba2DyGaSe5 thermodynamically stable?
What is the crystal structure of Ba2DyGaSe5?
How many polymorphs of Ba2DyGaSe5 are known?
What elements does Ba2DyGaSe5 contain?
Where does the data for Ba2DyGaSe5 come from?
How It Compares
As a unique quaternary selenide, Ba2DyGaSe5 serves as a distinct entry in the landscape of complex chalcogenide materials, offering a specific stoichiometry that distinguishes it from simpler binary or ternary systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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