Ba8Cd4Se12
This compound is a complex quaternary chalcogenide belonging to a class of materials often investigated for their unique structural properties. It is primarily studied in academic research for its potential role in advanced electronic and optical technologies.
BaCdSe
Overview
Key Properties
Cross-validated computational properties for Ba8Cd4Se12, 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.
1.57 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.
0.001 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.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba8Cd4Se12, 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 | 1.57 | 0.0006 | -4.349 | 5.38 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 4.53 |
Uses
Applications
Where Ba8Cd4Se12 is used.
Semiconductor researchSolid-state chemistry studiesMaterials science exploration
Reference
Frequently Asked Questions
Common questions about Ba8Cd4Se12, answered from cross-validated data.
What is Ba8Cd4Se12?
This compound is a complex quaternary chalcogenide belonging to a class of materials often investigated for their unique structural properties. It is primarily studied in academic research for its potential role in advanced electronic and optical technologies.
What is Ba8Cd4Se12 used for?
Ba8Cd4Se12 is used in semiconductor research, solid-state chemistry studies, and materials science exploration.
What is the band gap of Ba8Cd4Se12?
Ba8Cd4Se12 has a DFT-computed band gap of 1.57 eV across 3 reported structures.
Is Ba8Cd4Se12 a metal, semiconductor, or insulator?
With a band gap up to 1.57 eV it is a semiconductor.
Is Ba8Cd4Se12 thermodynamically stable?
Yes — Ba8Cd4Se12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba8Cd4Se12?
The lowest-energy reported polymorph of Ba8Cd4Se12 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ba8Cd4Se12?
The computed density of the ground-state structure of Ba8Cd4Se12 is 5.38 g/cm³.
How many polymorphs of Ba8Cd4Se12 are known?
3 structures of Ba8Cd4Se12 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba8Cd4Se12 contain?
Ba8Cd4Se12 contains Ba, Cd, and Se (3 elements).
Where does the data for Ba8Cd4Se12 come from?
Ba8Cd4Se12 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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