Ba4K4Nb4S16
This complex quaternary sulfide is a crystalline material composed of barium, potassium, niobium, and sulfur. It is primarily studied in academic research for its structural properties and potential electronic characteristics within the field of solid-state chemistry.
BaKNbS
Overview
Key Properties
Cross-validated computational properties for Ba4K4Nb4S16, 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.
2.07 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.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba4K4Nb4S16, 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 | 2.07 | 0.0000 | -5.946 | 3.13 |
| — | — | — | — | — | 3.09 |
| Pnma (No. 62) | — | — | — | — | — |
Uses
Applications
Where Ba4K4Nb4S16 is used.
Solid-state chemistry researchMaterials science explorationFundamental structural studies
Reference
Frequently Asked Questions
Common questions about Ba4K4Nb4S16, answered from cross-validated data.
What is Ba4K4Nb4S16?
This complex quaternary sulfide is a crystalline material composed of barium, potassium, niobium, and sulfur. It is primarily studied in academic research for its structural properties and potential electronic characteristics within the field of solid-state chemistry.
What is Ba4K4Nb4S16 used for?
Ba4K4Nb4S16 is used in solid-state chemistry research, materials science exploration, and fundamental structural studies.
What is the band gap of Ba4K4Nb4S16?
Ba4K4Nb4S16 has a DFT-computed band gap of 2.07 eV across 3 reported structures.
Is Ba4K4Nb4S16 a metal, semiconductor, or insulator?
With a band gap up to 2.07 eV it is a semiconductor.
Is Ba4K4Nb4S16 thermodynamically stable?
Yes — Ba4K4Nb4S16 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba4K4Nb4S16?
The lowest-energy reported polymorph of Ba4K4Nb4S16 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ba4K4Nb4S16?
The computed density of the ground-state structure of Ba4K4Nb4S16 is 3.13 g/cm³.
How many polymorphs of Ba4K4Nb4S16 are known?
3 structures of Ba4K4Nb4S16 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba4K4Nb4S16 contain?
Ba4K4Nb4S16 contains Ba, K, Nb, and S (4 elements).
Where does the data for Ba4K4Nb4S16 come from?
Ba4K4Nb4S16 data is cross-referenced from materials_project, omat24, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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