Ba2C4H12N2O10S2
Ba2C4H12N2O10S2 is a metastable, insulating barium-based compound used in fundamental materials research.
About Ba2C4H12N2O10S2
Ba2C4H12N2O10S2 is a complex inorganic-organic hybrid material characterized by its wide-gap insulating electronic profile. Its structural arrangement reflects a delicate balance of chemical constituents, placing it within a specialized category of metastable compounds that require precise synthesis conditions.
This material is of interest to researchers studying the fundamental properties of insulating barium-based salts. Its metastable nature suggests that it may exhibit unique reactivity or structural transitions, making it a subject of investigation for those exploring advanced materials synthesis and solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba2C4H12N2O10S2, 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 Ba2C4H12N2O10S2, 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 | 3.58 | 0.0876 | -6.224 | 2.25 |
| No. 0 | unknown | — | — | — | 1.21 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Ba2C4H12N2O10S2 is used.
Frequently Asked Questions
Common questions about Ba2C4H12N2O10S2, answered from cross-validated data.
What is Ba2C4H12N2O10S2?
Ba2C4H12N2O10S2 is a metastable, insulating barium-based compound used in fundamental materials research.
What is Ba2C4H12N2O10S2 used for?
What is the band gap of Ba2C4H12N2O10S2?
Is Ba2C4H12N2O10S2 a metal, semiconductor, or insulator?
Is Ba2C4H12N2O10S2 thermodynamically stable?
What is the crystal structure of Ba2C4H12N2O10S2?
What is the density of Ba2C4H12N2O10S2?
How many polymorphs of Ba2C4H12N2O10S2 are known?
What elements does Ba2C4H12N2O10S2 contain?
Where does the data for Ba2C4H12N2O10S2 come from?
How It Compares
As a unique entry in its chemical category, this compound serves as a distinct point of reference for researchers. Without direct structural siblings in this specific class, it stands as an isolated example of how barium can be integrated into complex organic-inorganic frameworks to achieve specific insulating characteristics.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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