YAsS
Yttrium arsenic sulfide is a ternary inorganic compound that belongs to the class of chalcogenide materials. It is primarily studied for its structural properties and potential utility in advanced semiconductor research.
AsSY
Overview
Key Properties
Cross-validated computational properties for YAsS, 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.
0.03–0.52 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for YAsS, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.52 | 0.0000 | -16.137 | 5.19 |
| Pnma (No. 62) | orthorhombic | 0.03 | 0.0000 | -6.808 | 5.16 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0115 | -6.797 | 5.16 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.16 |
| P1 (No. 1) | Triclinic | — | — | — | 3.68 |
| P1 (No. 1) | Triclinic | — | — | — | 3.59 |
| P1 (No. 1) | Triclinic | — | — | — | 2.57 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.66 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.88 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.59 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.92 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.48 |
Uses
Applications
Where YAsS is used.
Semiconductor researchMaterials science studiesSolid-state chemistry
Reference
Frequently Asked Questions
Common questions about YAsS, answered from cross-validated data.
What is YAsS?
Yttrium arsenic sulfide is a ternary inorganic compound that belongs to the class of chalcogenide materials. It is primarily studied for its structural properties and potential utility in advanced semiconductor research.
More questions
What is YAsS used for?
YAsS is used in semiconductor research, materials science studies, and solid-state chemistry.
What is the band gap of YAsS?
YAsS has a DFT-computed band gap of 0.03–0.52 eV across 13 reported structures.
Is YAsS a metal, semiconductor, or insulator?
With a band gap up to 0.52 eV it is a semiconductor.
Is YAsS thermodynamically stable?
Yes — YAsS sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of YAsS?
The lowest-energy reported polymorph of YAsS is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of YAsS?
The computed density of the ground-state structure of YAsS is 5.19 g/cm³.
How many polymorphs of YAsS are known?
13 structures of YAsS are reported across 3 databases, spanning 6 distinct space groups.
What elements does YAsS contain?
YAsS contains As, S, and Y (3 elements).
Where does the data for YAsS come from?
YAsS data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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