Au2Se2
Gold selenide is a binary inorganic compound composed of gold and selenium. It is primarily studied for its potential applications in semiconductor research and materials science.
AuSe
Overview
Key Properties
Cross-validated computational properties for Au2Se2, aggregated across 4 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.
0.26 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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
39
4 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Au2Se2, 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/m (No. 12) | monoclinic | 0.26 | 0.0000 | -32.588 | 9.17 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0038 | -32.585 | 9.29 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2524 | -32.336 | 10.56 |
| Pmmn (No. 59) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| Pmma (No. 51) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
Uses
Applications
Where Au2Se2 is used.
semiconductor researchmaterials science studies
Reference
Frequently Asked Questions
Common questions about Au2Se2, answered from cross-validated data.
What is Au2Se2?
Gold selenide is a binary inorganic compound composed of gold and selenium. It is primarily studied for its potential applications in semiconductor research and materials science.
More questions
What is Au2Se2 used for?
Au2Se2 is used in semiconductor research and materials science studies.
What is the band gap of Au2Se2?
Au2Se2 has a DFT-computed band gap of 0.26 eV across 39 reported structures.
Is Au2Se2 a metal, semiconductor, or insulator?
With a band gap up to 0.26 eV it is a semiconductor.
Is Au2Se2 thermodynamically stable?
Yes — Au2Se2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Au2Se2?
The lowest-energy reported polymorph of Au2Se2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Au2Se2?
The computed density of the ground-state structure of Au2Se2 is 9.17 g/cm³.
How many polymorphs of Au2Se2 are known?
39 structures of Au2Se2 are reported across 4 databases, spanning 14 distinct space groups.
What elements does Au2Se2 contain?
Au2Se2 contains Au and Se (2 elements).
Where does the data for Au2Se2 come from?
Au2Se2 data is cross-referenced from materials_project, aflow, nomad, omat24.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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