BaGa4Se7
BaGa4Se7 is a semiconducting ternary chalcogenide compound that is theoretically stable and potentially synthesizable for use in advanced optical technologies.
About BaGa4Se7
BaGa4Se7 is a complex ternary chalcogenide that exhibits semiconducting electronic properties. Its structural arrangement, characterized by a specific arrangement of barium, gallium, and selenium atoms, suggests potential for high-performance optical functionality.
As a material identified as near-hull stable, it is considered a viable target for experimental synthesis and characterization. Its unique composition positions it as an intriguing subject for researchers exploring new semiconductors for specialized light-matter interaction tasks.
Key Properties
Cross-validated computational properties for BaGa4Se7, 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 BaGa4Se7. 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 BaGa4Se7, 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. |
|---|---|---|---|---|---|
| — | — | 1.60 | 0.0088 | -0.877 | — |
| Pc (No. 7) | monoclinic | 1.50 | 0.0109 | -4.355 | 4.99 |
| Pc (No. 7) | monoclinic | — | — | — | 5.16 |
| Pc (No. 7) | monoclinic | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaGa4Se7.
Applications
Where BaGa4Se7 is used.
Patent Landscape
1 patent reference BaGa4Se7 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 12189269 | Orthogonal-phase BaGa4Se7 compound, orthogonal-phase BaGa4Se7 nonlinear optical crystal as well as preparation | — | — |
Frequently Asked Questions
Common questions about BaGa4Se7, answered from cross-validated data.
What is BaGa4Se7?
BaGa4Se7 is a semiconducting ternary chalcogenide compound that is theoretically stable and potentially synthesizable for use in advanced optical technologies.
What is BaGa4Se7 used for?
What is the band gap of BaGa4Se7?
Is BaGa4Se7 a metal, semiconductor, or insulator?
Is BaGa4Se7 thermodynamically stable?
What is the crystal structure of BaGa4Se7?
What is the density of BaGa4Se7?
How many polymorphs of BaGa4Se7 are known?
How is BaGa4Se7 synthesized?
What elements does BaGa4Se7 contain?
Where does the data for BaGa4Se7 come from?
How It Compares
As a ternary chalcogenide, BaGa4Se7 represents a distinct structural configuration within the broader landscape of complex semiconductor materials. While it lacks direct siblings in this specific dataset, its composition aligns with the ongoing effort to discover stable, non-oxide semiconductors for infrared and nonlinear optical technologies.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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