H56Ni4O44S4
H56Ni4O44S4 is a complex, wide-gap insulating nickel-based hydrated sulfate that is theoretically predicted to be stable enough for laboratory synthesis.
About H56Ni4O44S4
H56Ni4O44S4 is a complex hydrated nickel sulfate characterized by its wide-gap insulating electronic structure. Its composition suggests a intricate crystalline arrangement involving hydrogen, nickel, oxygen, and sulfur, positioning it as a significant subject for structural analysis in inorganic chemistry.
As a near-hull material, this compound is considered likely to be synthesizable under appropriate laboratory conditions. Its structural data richness highlights its potential as a stable phase, offering researchers a unique opportunity to study the coordination chemistry of nickel within hydrated sulfate frameworks.
Key Properties
Cross-validated computational properties for H56Ni4O44S4, 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 H56Ni4O44S4, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 5.33 | 0.0057 | -5.524 | 1.95 |
| No. 0 | unknown | — | — | — | 0.49 |
| No. 0 | unknown | — | — | — | 0.48 |
| No. 0 | unknown | — | — | — | 0.49 |
| P212121 (No. 19) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.49 |
| No. 0 | unknown | — | — | — | 0.49 |
Applications
Where H56Ni4O44S4 is used.
Frequently Asked Questions
Common questions about H56Ni4O44S4, answered from cross-validated data.
What is H56Ni4O44S4?
H56Ni4O44S4 is a complex, wide-gap insulating nickel-based hydrated sulfate that is theoretically predicted to be stable enough for laboratory synthesis.
What is H56Ni4O44S4 used for?
What is the band gap of H56Ni4O44S4?
Is H56Ni4O44S4 a metal, semiconductor, or insulator?
Is H56Ni4O44S4 thermodynamically stable?
What is the crystal structure of H56Ni4O44S4?
What is the density of H56Ni4O44S4?
How many polymorphs of H56Ni4O44S4 are known?
What elements does H56Ni4O44S4 contain?
Where does the data for H56Ni4O44S4 come from?
How It Compares
As a unique hydrated sulfate, this compound represents a specialized niche in inorganic chemistry. Without direct structural siblings in this specific class, it serves as an important reference point for understanding how high-hydration states influence the electronic and thermodynamic stability of metal-sulfate complexes.
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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