Ba2ErGaSe5
Ba2ErGaSe5 is a semiconducting quaternary selenide compound identified as a likely candidate for laboratory synthesis.
About Ba2ErGaSe5
Ba2ErGaSe5 is a quaternary selenide compound that exhibits semiconducting electronic behavior. Its structural configuration suggests a complex arrangement of elements that is characteristic of chalcogenide materials often investigated for their unique optoelectronic properties.
As a material positioned near the thermodynamic hull, it is considered a promising candidate for experimental synthesis. This stability profile makes it an intriguing subject for researchers looking to expand the library of functional selenide-based semiconductors.
Key Properties
Cross-validated computational properties for Ba2ErGaSe5, 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 Ba2ErGaSe5. 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 Ba2ErGaSe5, 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 | 1.67 | 0.0000 | -1.744 | — |
| P-1 (No. 2) | triclinic | 1.67 | 0.0036 | -5.116 | 5.56 |
| P-1 (No. 2) | triclinic | — | — | — | 5.83 |
Applications
Where Ba2ErGaSe5 is used.
Frequently Asked Questions
Common questions about Ba2ErGaSe5, answered from cross-validated data.
What is Ba2ErGaSe5?
Ba2ErGaSe5 is a semiconducting quaternary selenide compound identified as a likely candidate for laboratory synthesis.
What is Ba2ErGaSe5 used for?
What is the band gap of Ba2ErGaSe5?
Is Ba2ErGaSe5 a metal, semiconductor, or insulator?
Is Ba2ErGaSe5 thermodynamically stable?
What is the crystal structure of Ba2ErGaSe5?
How many polymorphs of Ba2ErGaSe5 are known?
What elements does Ba2ErGaSe5 contain?
Where does the data for Ba2ErGaSe5 come from?
How It Compares
As a quaternary selenide, Ba2ErGaSe5 represents a specialized composition within the broader field of complex chalcogenides, serving as a distinct example of how rare-earth and alkaline-earth elements can be integrated into a semiconducting framework.
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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