As6C8H34N16O34V4
This complex inorganic compound is a polyoxometalate derivative featuring vanadium and arsenic centers coordinated with organic ligands. It is primarily utilized in fundamental chemical research to explore the structural properties and reactivity of metal-oxide clusters.
AsCHNOV
Overview
Key Properties
Cross-validated computational properties for As6C8H34N16O34V4, 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.
2.30 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.
0.092 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.
Metastable
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 As6C8H34N16O34V4, 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 | 2.30 | 0.0917 | -6.584 | 2.25 |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.18 |
Uses
Applications
Where As6C8H34N16O34V4 is used.
Fundamental chemical researchMaterials science studiesCatalysis development
Reference
Frequently Asked Questions
Common questions about As6C8H34N16O34V4, answered from cross-validated data.
What is As6C8H34N16O34V4?
This complex inorganic compound is a polyoxometalate derivative featuring vanadium and arsenic centers coordinated with organic ligands. It is primarily utilized in fundamental chemical research to explore the structural properties and reactivity of metal-oxide clusters.
What is As6C8H34N16O34V4 used for?
As6C8H34N16O34V4 is used in fundamental chemical research, materials science studies, and catalysis development.
What is the band gap of As6C8H34N16O34V4?
As6C8H34N16O34V4 has a DFT-computed band gap of 2.30 eV across 3 reported structures.
Is As6C8H34N16O34V4 a metal, semiconductor, or insulator?
With a band gap up to 2.30 eV it is a semiconductor.
Is As6C8H34N16O34V4 thermodynamically stable?
As6C8H34N16O34V4 has a lowest energy above hull of 0.092 eV/atom (metastable).
What is the crystal structure of As6C8H34N16O34V4?
The lowest-energy reported polymorph of As6C8H34N16O34V4 is triclinic symmetry, space group P-1 (No. 2).
What is the density of As6C8H34N16O34V4?
The computed density of the ground-state structure of As6C8H34N16O34V4 is 2.25 g/cm³.
How many polymorphs of As6C8H34N16O34V4 are known?
3 structures of As6C8H34N16O34V4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does As6C8H34N16O34V4 contain?
As6C8H34N16O34V4 contains As, C, H, N, O, and V (6 elements).
Where does the data for As6C8H34N16O34V4 come from?
As6C8H34N16O34V4 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).
Analyze As6C8H34N16O34V4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →