B2Ce2S6
This compound is a complex sulfide containing boron and cerium. It belongs to a class of materials studied for their unique structural properties and potential roles in advanced solid-state chemistry research.
BCeS
Overview
Key Properties
Cross-validated computational properties for B2Ce2S6, 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.
0.08 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.
0.013 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B2Ce2S6, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 0.08 | 0.0127 | -6.524 | 3.95 |
| — | — | — | — | — | 2.03 |
| No. 0 | unknown | — | — | — | 1.00 |
| No. 0 | unknown | — | — | — | 1.00 |
Uses
Applications
Where B2Ce2S6 is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about B2Ce2S6, answered from cross-validated data.
What is B2Ce2S6?
This compound is a complex sulfide containing boron and cerium. It belongs to a class of materials studied for their unique structural properties and potential roles in advanced solid-state chemistry research.
More questions
What is B2Ce2S6 used for?
B2Ce2S6 is used in solid-state chemistry research and materials science exploration.
What is the band gap of B2Ce2S6?
B2Ce2S6 has a DFT-computed band gap of 0.08 eV across 4 reported structures.
Is B2Ce2S6 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is B2Ce2S6 thermodynamically stable?
B2Ce2S6 has a lowest energy above hull of 0.013 eV/atom (near hull (likely stable)).
What is the crystal structure of B2Ce2S6?
The lowest-energy reported polymorph of B2Ce2S6 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of B2Ce2S6?
The computed density of the ground-state structure of B2Ce2S6 is 3.95 g/cm³.
How many polymorphs of B2Ce2S6 are known?
4 structures of B2Ce2S6 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B2Ce2S6 contain?
B2Ce2S6 contains B, Ce, and S (3 elements).
Where does the data for B2Ce2S6 come from?
B2Ce2S6 data is cross-referenced from materials_project, omat24, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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