Ba12F12Sb12Se24
This complex inorganic compound is a quaternary chalcogenide-halide material studied primarily for its unique structural properties in solid-state chemistry. It is currently utilized as a subject of fundamental research to explore the electronic and optical characteristics of multi-element crystalline frameworks.
Key Properties
Cross-validated computational properties for Ba12F12Sb12Se24, 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.
Reported Structures
Lowest-energy structures reported for Ba12F12Sb12Se24, 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 | 1.33 | 0.0039 | -4.982 | 5.01 |
| No. 0 | unknown | — | — | — | 2.69 |
| No. 0 | unknown | — | — | — | 2.69 |
| — | — | — | — | — | 5.36 |
| — | — | — | — | — | 5.36 |
Applications
Where Ba12F12Sb12Se24 is used.
Frequently Asked Questions
Common questions about Ba12F12Sb12Se24, answered from cross-validated data.
What is Ba12F12Sb12Se24?
This complex inorganic compound is a quaternary chalcogenide-halide material studied primarily for its unique structural properties in solid-state chemistry. It is currently utilized as a subject of fundamental research to explore the electronic and optical characteristics of multi-element crystalline frameworks.
What is Ba12F12Sb12Se24 used for?
What is the band gap of Ba12F12Sb12Se24?
Is Ba12F12Sb12Se24 a metal, semiconductor, or insulator?
Is Ba12F12Sb12Se24 thermodynamically stable?
What is the crystal structure of Ba12F12Sb12Se24?
What is the density of Ba12F12Sb12Se24?
How many polymorphs of Ba12F12Sb12Se24 are known?
What elements does Ba12F12Sb12Se24 contain?
Where does the data for Ba12F12Sb12Se24 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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