Ba2ZrS4
Ba2ZrS4 is a semiconducting ternary sulfide compound that is considered a promising candidate for experimental synthesis.
About Ba2ZrS4
Ba2ZrS4 is a ternary sulfide compound composed of barium, zirconium, and sulfur. As a semiconducting material with a structure that sits near the thermodynamic hull, it represents a significant target for experimental synthesis and characterization in solid-state chemistry.
Its electronic properties and structural configuration make it an intriguing subject for researchers exploring new chalcogenide semiconductors. The compound is currently being evaluated for its potential utility in optoelectronic applications where stable, semiconducting sulfide frameworks are required.
Key Properties
Cross-validated computational properties for Ba2ZrS4, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Ba2ZrS4, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.60 | 0.0016 | -6.307 | 4.15 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.22 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.11 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.18 |
Applications
Where Ba2ZrS4 is used.
Frequently Asked Questions
Common questions about Ba2ZrS4, answered from cross-validated data.
What is Ba2ZrS4?
Ba2ZrS4 is a semiconducting ternary sulfide compound that is considered a promising candidate for experimental synthesis.
What is Ba2ZrS4 used for?
What is the band gap of Ba2ZrS4?
Is Ba2ZrS4 a metal, semiconductor, or insulator?
Is Ba2ZrS4 thermodynamically stable?
What is the crystal structure of Ba2ZrS4?
What is the density of Ba2ZrS4?
How many polymorphs of Ba2ZrS4 are known?
What elements does Ba2ZrS4 contain?
Where does the data for Ba2ZrS4 come from?
How It Compares
As a member of the ternary sulfide family, Ba2ZrS4 occupies a distinct niche in materials research, serving as a representative example of how zirconium-based chalcogenides can be tuned for semiconducting performance. While it lacks direct structural analogs in this specific dataset, its near-hull stability suggests it is a viable candidate for further exploration alongside other complex sulfide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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