Ca2H8O12S2
Ca2H8O12S2 is a wide-gap insulating inorganic compound that maintains a stable structural profile near the thermodynamic hull.
About Ca2H8O12S2
Ca2H8O12S2 is a complex inorganic compound characterized by its wide-band-gap insulating electronic profile. Its structural arrangement suggests a stable configuration that remains close to the thermodynamic ground state, making it a viable candidate for experimental synthesis and characterization within solid-state chemistry.
Given its status as a near-hull material, this compound serves as a significant subject for researchers investigating the stability of hydrated sulfate-based systems. Its existence across multiple structural variations highlights the versatility of its atomic arrangement and potential for future functional applications.
Key Properties
Cross-validated computational properties for Ca2H8O12S2, aggregated across 2 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 Ca2H8O12S2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 5.69 | 0.0168 | -6.075 | 2.36 |
| C2/c (No. 15) | monoclinic | 5.35 | 0.0357 | -6.056 | 2.21 |
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Frequently Asked Questions
Common questions about Ca2H8O12S2, answered from cross-validated data.
What is Ca2H8O12S2?
Ca2H8O12S2 is a wide-gap insulating inorganic compound that maintains a stable structural profile near the thermodynamic hull.
What is the band gap of Ca2H8O12S2?
Is Ca2H8O12S2 a metal, semiconductor, or insulator?
Is Ca2H8O12S2 thermodynamically stable?
What is the crystal structure of Ca2H8O12S2?
What is the density of Ca2H8O12S2?
How many polymorphs of Ca2H8O12S2 are known?
What elements does Ca2H8O12S2 contain?
Where does the data for Ca2H8O12S2 come from?
How It Compares
As a unique entry in its structural class, Ca2H8O12S2 represents a distinct point in the chemical landscape. Without direct structural siblings for immediate comparison, it stands as a primary reference for understanding the stability and insulating behavior of similar complex calcium-sulfur-oxygen frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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