BaGa2GeS6
BaGa2GeS6 is a stable, semiconducting quaternary sulfide compound used in materials research.
About BaGa2GeS6
BaGa2GeS6 is a quaternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within its chemical system.
This material is of significant interest for researchers investigating complex chalcogenides. Its stable nature and electronic properties make it a candidate for specialized applications in infrared optics and nonlinear materials science.
Key Properties
Cross-validated computational properties for BaGa2GeS6, 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 BaGa2GeS6. 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 BaGa2GeS6, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.77 | 0.0000 | -4.968 | 3.72 |
| P1 (No. 1) | triclinic | 2.58 | 0.0000 | -1.027 | — |
| R3 (No. 146) | trigonal | — | — | — | 3.90 |
| R3 (No. 146) | trigonal | — | — | — | 3.89 |
| — | — | — | — | — | 3.67 |
Applications
Where BaGa2GeS6 is used.
Frequently Asked Questions
Common questions about BaGa2GeS6, answered from cross-validated data.
What is BaGa2GeS6?
BaGa2GeS6 is a stable, semiconducting quaternary sulfide compound used in materials research.
What is BaGa2GeS6 used for?
What is the band gap of BaGa2GeS6?
Is BaGa2GeS6 a metal, semiconductor, or insulator?
Is BaGa2GeS6 thermodynamically stable?
What is the crystal structure of BaGa2GeS6?
What is the density of BaGa2GeS6?
How many polymorphs of BaGa2GeS6 are known?
What elements does BaGa2GeS6 contain?
Where does the data for BaGa2GeS6 come from?
How It Compares
As a member of the quaternary sulfide family, BaGa2GeS6 serves as a key example of how structural complexity can be stabilized in synthetic chalcogenides. It stands as a well-defined, stable phase that provides a baseline for understanding the electronic and optical potential of similar multinary sulfur-based semiconductors.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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