BaCu4S3
This compound is a ternary sulfide material composed of barium, copper, and sulfur. It is primarily studied by researchers investigating the structural and electronic properties of complex chalcogenide materials.
BaCuS
Overview
Key Properties
Cross-validated computational properties for BaCu4S3, 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.
0.03–0.45 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.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaCu4S3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.03 | 0.0000 | -4.665 | 5.62 |
| Pnma (No. 62) | orthorhombic | 0.45 | 0.0139 | -4.651 | 5.59 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.56 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.71 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.66 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.59 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.76 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.73 |
| Cmcm (No. 63) | — | — | — | — | — |
Uses
Applications
Where BaCu4S3 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about BaCu4S3, answered from cross-validated data.
What is BaCu4S3?
This compound is a ternary sulfide material composed of barium, copper, and sulfur. It is primarily studied by researchers investigating the structural and electronic properties of complex chalcogenide materials.
More questions
What is BaCu4S3 used for?
BaCu4S3 is used in materials science research and solid-state chemistry studies.
What is the band gap of BaCu4S3?
BaCu4S3 has a DFT-computed band gap of 0.03–0.45 eV across 9 reported structures.
Is BaCu4S3 a metal, semiconductor, or insulator?
With a band gap up to 0.45 eV it is a semiconductor.
Is BaCu4S3 thermodynamically stable?
Yes — BaCu4S3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaCu4S3?
The lowest-energy reported polymorph of BaCu4S3 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of BaCu4S3?
The computed density of the ground-state structure of BaCu4S3 is 5.62 g/cm³.
How many polymorphs of BaCu4S3 are known?
9 structures of BaCu4S3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does BaCu4S3 contain?
BaCu4S3 contains Ba, Cu, and S (3 elements).
Where does the data for BaCu4S3 come from?
BaCu4S3 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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