YSeCl
Yttrium selenium chloride is a rare earth chalcogenide halide compound. It is primarily utilized in solid-state chemistry research to investigate the structural and electronic properties of low-dimensional inorganic materials.
ClSeY
Overview
Key Properties
Cross-validated computational properties for YSeCl, 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.
1.89 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.
0.829 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.
8
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for YSeCl, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.89 | 0.8288 | -15.111 | 4.17 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.37 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.57 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.55 |
| P4/nmm (No. 129) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
Uses
Applications
Where YSeCl is used.
Solid-state chemistry researchMaterials science studiesPrecursor for advanced inorganic synthesis
Reference
Frequently Asked Questions
Common questions about YSeCl, answered from cross-validated data.
What is YSeCl?
Yttrium selenium chloride is a rare earth chalcogenide halide compound. It is primarily utilized in solid-state chemistry research to investigate the structural and electronic properties of low-dimensional inorganic materials.
More questions
What is YSeCl used for?
YSeCl is used in solid-state chemistry research, materials science studies, and precursor for advanced inorganic synthesis.
What is the band gap of YSeCl?
YSeCl has a DFT-computed band gap of 1.89 eV across 8 reported structures.
Is YSeCl a metal, semiconductor, or insulator?
With a band gap up to 1.89 eV it is a semiconductor.
Is YSeCl thermodynamically stable?
YSeCl has a lowest energy above hull of 0.829 eV/atom (above hull).
What is the crystal structure of YSeCl?
The lowest-energy reported polymorph of YSeCl is cubic symmetry, space group F-43m (No. 216).
What is the density of YSeCl?
The computed density of the ground-state structure of YSeCl is 4.17 g/cm³.
How many polymorphs of YSeCl are known?
8 structures of YSeCl are reported across 3 databases, spanning 6 distinct space groups.
What elements does YSeCl contain?
YSeCl contains Cl, Se, and Y (3 elements).
Where does the data for YSeCl come from?
YSeCl 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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