Au4C16H8K4N16O4
This complex is a coordination compound containing gold, potassium, and organic ligands. It is primarily utilized in specialized chemical research and as a precursor for the synthesis of gold-based nanomaterials.
AuCHKNO
Overview
Key Properties
Cross-validated computational properties for Au4C16H8K4N16O4, 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.
4.27 eV
Range across DFT structures
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.
0.350 eV/atom
Best (lowest) across sources
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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Au4C16H8K4N16O4, 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 | 4.27 | 0.3504 | -6.824 | 2.65 |
| P212121 (No. 19) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.73 |
Uses
Applications
Where Au4C16H8K4N16O4 is used.
Nanomaterial synthesisChemical researchCatalysis studies
Reference
Frequently Asked Questions
Common questions about Au4C16H8K4N16O4, answered from cross-validated data.
What is Au4C16H8K4N16O4?
This complex is a coordination compound containing gold, potassium, and organic ligands. It is primarily utilized in specialized chemical research and as a precursor for the synthesis of gold-based nanomaterials.
What is Au4C16H8K4N16O4 used for?
Au4C16H8K4N16O4 is used in nanomaterial synthesis, chemical research, and catalysis studies.
What is the band gap of Au4C16H8K4N16O4?
Au4C16H8K4N16O4 has a DFT-computed band gap of 4.27 eV across 3 reported structures.
Is Au4C16H8K4N16O4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.27 eV it is an insulator / wide-band-gap material.
Is Au4C16H8K4N16O4 thermodynamically stable?
Au4C16H8K4N16O4 has a lowest energy above hull of 0.350 eV/atom (above hull).
What is the crystal structure of Au4C16H8K4N16O4?
The lowest-energy reported polymorph of Au4C16H8K4N16O4 is orthorhombic symmetry, space group P212121 (No. 19).
What is the density of Au4C16H8K4N16O4?
The computed density of the ground-state structure of Au4C16H8K4N16O4 is 2.65 g/cm³.
How many polymorphs of Au4C16H8K4N16O4 are known?
3 structures of Au4C16H8K4N16O4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Au4C16H8K4N16O4 contain?
Au4C16H8K4N16O4 contains Au, C, H, K, N, and O (6 elements).
Where does the data for Au4C16H8K4N16O4 come from?
Au4C16H8K4N16O4 data is cross-referenced from materials_project, aflow, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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