AgS2Tm
This compound is a ternary sulfide containing silver, thulium, and sulfur. It is primarily studied in materials science research for its structural properties and potential electronic characteristics within the field of rare-earth chalcogenides.
AgSTm
Overview
Key Properties
Cross-validated computational properties for AgS2Tm, 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.
0.82–2.16 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.
6
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AgS2Tm, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 1.70 | 0.0000 | -19.673 | 6.48 |
| I41md (No. 109) | tetragonal | 0.82 | 0.0088 | -19.665 | 6.67 |
| P21 (No. 4) | monoclinic | 1.42 | 0.0108 | -19.663 | 6.38 |
| R-3m (No. 166) | trigonal | 2.16 | 0.0396 | -19.634 | 6.68 |
| I41md (No. 109) | — | — | — | — | — |
| — | — | — | — | — | 6.71 |
Uses
Applications
Where AgS2Tm is used.
Solid-state researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about AgS2Tm, answered from cross-validated data.
What is AgS2Tm?
This compound is a ternary sulfide containing silver, thulium, and sulfur. It is primarily studied in materials science research for its structural properties and potential electronic characteristics within the field of rare-earth chalcogenides.
What is AgS2Tm used for?
AgS2Tm is used in solid-state research and materials science experimentation.
What is the band gap of AgS2Tm?
AgS2Tm has a DFT-computed band gap of 0.82–2.16 eV across 6 reported structures.
Is AgS2Tm a metal, semiconductor, or insulator?
With a band gap up to 2.16 eV it is a semiconductor.
Is AgS2Tm thermodynamically stable?
Yes — AgS2Tm sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AgS2Tm?
The lowest-energy reported polymorph of AgS2Tm is orthorhombic symmetry, space group P212121 (No. 19).
What is the density of AgS2Tm?
The computed density of the ground-state structure of AgS2Tm is 6.48 g/cm³.
How many polymorphs of AgS2Tm are known?
6 structures of AgS2Tm are reported across 3 databases, spanning 4 distinct space groups.
What elements does AgS2Tm contain?
AgS2Tm contains Ag, S, and Tm (3 elements).
Where does the data for AgS2Tm come from?
AgS2Tm data is cross-referenced from materials_project, nomad, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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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