Au4K4Se20
This complex inorganic compound is a polyselenide containing gold and potassium. It is primarily studied in solid-state chemistry research for its unique structural properties and potential electronic characteristics.
AuKSe
Overview
Key Properties
Cross-validated computational properties for Au4K4Se20, 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.
1.04 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.
0.218 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Au4K4Se20, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 1.04 | 0.2180 | -3.459 | 4.70 |
| — | — | — | — | — | 4.59 |
| Ibam (No. 72) | — | — | — | — | — |
| Ibam (No. 72) | — | — | — | — | — |
| Ibam (No. 72) | — | — | — | — | — |
| — | — | — | — | — | 4.16 |
Uses
Applications
Where Au4K4Se20 is used.
Solid-state chemistry researchMaterials science explorationStructural crystallography studies
Reference
Frequently Asked Questions
Common questions about Au4K4Se20, answered from cross-validated data.
What is Au4K4Se20?
This complex inorganic compound is a polyselenide containing gold and potassium. It is primarily studied in solid-state chemistry research for its unique structural properties and potential electronic characteristics.
More questions
What is Au4K4Se20 used for?
Au4K4Se20 is used in solid-state chemistry research, materials science exploration, and structural crystallography studies.
What is the band gap of Au4K4Se20?
Au4K4Se20 has a DFT-computed band gap of 1.04 eV across 6 reported structures.
Is Au4K4Se20 a metal, semiconductor, or insulator?
With a band gap up to 1.04 eV it is a semiconductor.
Is Au4K4Se20 thermodynamically stable?
Au4K4Se20 has a lowest energy above hull of 0.218 eV/atom (above hull).
What is the crystal structure of Au4K4Se20?
The lowest-energy reported polymorph of Au4K4Se20 is orthorhombic symmetry, space group Ibam (No. 72).
What is the density of Au4K4Se20?
The computed density of the ground-state structure of Au4K4Se20 is 4.70 g/cm³.
How many polymorphs of Au4K4Se20 are known?
6 structures of Au4K4Se20 are reported across 3 databases, spanning 1 distinct space group.
What elements does Au4K4Se20 contain?
Au4K4Se20 contains Au, K, and Se (3 elements).
Where does the data for Au4K4Se20 come from?
Au4K4Se20 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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