As2Si1Zn1
Zinc silicon arsenide is a semiconductor material belonging to the chalcopyrite family. It is primarily studied for its potential utility in optoelectronic devices and nonlinear optical applications.
AsSiZn
Overview
Key Properties
Cross-validated computational properties for As2Si1Zn1, aggregated across 2 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.
0.89 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
2 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As2Si1Zn1, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 0.89 | 0.0000 | -4.198 | 4.70 |
| R3m (No. 160) | trigonal | 0.00 | 0.0970 | -4.101 | 4.47 |
| C2/m (No. 12) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
Uses
Applications
Where As2Si1Zn1 is used.
OptoelectronicsNonlinear opticsSemiconductor research
Reference
Frequently Asked Questions
Common questions about As2Si1Zn1, answered from cross-validated data.
What is As2Si1Zn1?
Zinc silicon arsenide is a semiconductor material belonging to the chalcopyrite family. It is primarily studied for its potential utility in optoelectronic devices and nonlinear optical applications.
More questions
What is As2Si1Zn1 used for?
As2Si1Zn1 is used in optoelectronics, nonlinear optics, and semiconductor research.
What is the band gap of As2Si1Zn1?
As2Si1Zn1 has a DFT-computed band gap of 0.89 eV across 28 reported structures.
Is As2Si1Zn1 a metal, semiconductor, or insulator?
With a band gap up to 0.89 eV it is a semiconductor.
Is As2Si1Zn1 thermodynamically stable?
Yes — As2Si1Zn1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As2Si1Zn1?
The lowest-energy reported polymorph of As2Si1Zn1 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of As2Si1Zn1?
The computed density of the ground-state structure of As2Si1Zn1 is 4.70 g/cm³.
How many polymorphs of As2Si1Zn1 are known?
28 structures of As2Si1Zn1 are reported across 2 databases, spanning 19 distinct space groups.
What elements does As2Si1Zn1 contain?
As2Si1Zn1 contains As, Si, and Zn (3 elements).
Where does the data for As2Si1Zn1 come from?
As2Si1Zn1 data is cross-referenced from materials_project, aflow.
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).
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