Ba4S20Th8
This complex inorganic compound is a quaternary sulfide containing barium, thorium, and sulfur. It is primarily studied within materials science research for its structural properties and potential electronic characteristics in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba4S20Th8, 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 Ba4S20Th8, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.74 | 0.0000 | -7.062 | 6.22 |
| No. 0 | unknown | — | — | — | 1.60 |
| — | — | — | — | — | 4.72 |
| — | — | — | — | — | 5.10 |
Applications
Where Ba4S20Th8 is used.
Frequently Asked Questions
Common questions about Ba4S20Th8, answered from cross-validated data.
What is Ba4S20Th8?
This complex inorganic compound is a quaternary sulfide containing barium, thorium, and sulfur. It is primarily studied within materials science research for its structural properties and potential electronic characteristics in solid-state chemistry.
What is Ba4S20Th8 used for?
What is the band gap of Ba4S20Th8?
Is Ba4S20Th8 a metal, semiconductor, or insulator?
Is Ba4S20Th8 thermodynamically stable?
What is the crystal structure of Ba4S20Th8?
What is the density of Ba4S20Th8?
How many polymorphs of Ba4S20Th8 are known?
What elements does Ba4S20Th8 contain?
Where does the data for Ba4S20Th8 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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