Ba3Cu6Ge3Se12
Ba3Cu6Ge3Se12 is a stable, semiconducting quaternary selenide compound composed of barium, copper, and germanium.
About Ba3Cu6Ge3Se12
Ba3Cu6Ge3Se12 is a quaternary selenide compound featuring barium, copper, and germanium. As a thermodynamically stable material located on the convex hull, it represents a robust structural arrangement within its chemical system.
This compound functions as a semiconductor, making it a subject of interest for electronic and optoelectronic research. Its structural complexity and stability suggest potential utility in specialized solid-state applications requiring precise electronic control.
Key Properties
Cross-validated computational properties for Ba3Cu6Ge3Se12, 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.
Reported Structures
Lowest-energy structures reported for Ba3Cu6Ge3Se12, 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. |
|---|---|---|---|---|---|
| P3121 (No. 152) | trigonal | 0.36 | 0.0000 | -4.543 | 5.26 |
| P3121 (No. 152) | — | 1.54 | — | — | — |
| — | — | — | — | — | 5.25 |
| P3121 (No. 152) | — | — | — | — | — |
Applications
Where Ba3Cu6Ge3Se12 is used.
Frequently Asked Questions
Common questions about Ba3Cu6Ge3Se12, answered from cross-validated data.
What is Ba3Cu6Ge3Se12?
Ba3Cu6Ge3Se12 is a stable, semiconducting quaternary selenide compound composed of barium, copper, and germanium.
What is Ba3Cu6Ge3Se12 used for?
What is the band gap of Ba3Cu6Ge3Se12?
Is Ba3Cu6Ge3Se12 a metal, semiconductor, or insulator?
Is Ba3Cu6Ge3Se12 thermodynamically stable?
What is the crystal structure of Ba3Cu6Ge3Se12?
What is the density of Ba3Cu6Ge3Se12?
How many polymorphs of Ba3Cu6Ge3Se12 are known?
What elements does Ba3Cu6Ge3Se12 contain?
Where does the data for Ba3Cu6Ge3Se12 come from?
How It Compares
As a distinct quaternary chalcogenide, Ba3Cu6Ge3Se12 occupies a unique position in materials science due to its thermodynamic stability and specific stoichiometry, serving as a foundational example for the synthesis and characterization of complex copper-germanium-selenide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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