Cl4La4Se4
This compound is a complex lanthanum-based halide-chalcogenide material. It is primarily utilized in solid-state chemistry research for investigating the structural and electronic properties of rare-earth mixed-anion systems.
ClLaSe
Overview
Key Properties
Cross-validated computational properties for Cl4La4Se4, 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.
1.34 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.
11
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Cl4La4Se4, 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 | 1.34 | 0.0000 | -19.254 | 5.52 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 5.00 |
| — | — | — | — | — | 5.07 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 5.49 |
| — | — | — | — | — | 5.49 |
| — | — | — | — | — | 5.49 |
Uses
Applications
Where Cl4La4Se4 is used.
Solid-state chemistry researchMaterials science studiesRare-earth compound development
Reference
Frequently Asked Questions
Common questions about Cl4La4Se4, answered from cross-validated data.
What is Cl4La4Se4?
This compound is a complex lanthanum-based halide-chalcogenide material. It is primarily utilized in solid-state chemistry research for investigating the structural and electronic properties of rare-earth mixed-anion systems.
More questions
What is Cl4La4Se4 used for?
Cl4La4Se4 is used in solid-state chemistry research, materials science studies, and rare-earth compound development.
What is the band gap of Cl4La4Se4?
Cl4La4Se4 has a DFT-computed band gap of 1.34 eV across 11 reported structures.
Is Cl4La4Se4 a metal, semiconductor, or insulator?
With a band gap up to 1.34 eV it is a semiconductor.
Is Cl4La4Se4 thermodynamically stable?
Yes — Cl4La4Se4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cl4La4Se4?
The lowest-energy reported polymorph of Cl4La4Se4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Cl4La4Se4?
The computed density of the ground-state structure of Cl4La4Se4 is 5.52 g/cm³.
How many polymorphs of Cl4La4Se4 are known?
11 structures of Cl4La4Se4 are reported across 3 databases, spanning 1 distinct space group.
What elements does Cl4La4Se4 contain?
Cl4La4Se4 contains Cl, La, and Se (3 elements).
Where does the data for Cl4La4Se4 come from?
Cl4La4Se4 data is cross-referenced from materials_project, aflow, 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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