Ba4Hf3S10
Ba4Hf3S10 is a semiconducting barium hafnium sulfide compound that is considered a viable candidate for laboratory synthesis.
About Ba4Hf3S10
Ba4Hf3S10 is a complex ternary sulfide composed of barium, hafnium, and sulfur. As a semiconducting material, it represents a specialized class of chalcogenides that are of significant interest for their potential electronic and optical functionalities in solid-state systems. Its electronic character suggests a defined role in charge transport applications where specific band structures are required. The compound is categorized as near-hull stable, indicating that it is a viable candidate for experimental synthesis and characterization. With multiple reported structures across various databases, it stands as a noteworthy subject for researchers investigating the stability and phase space of heavy-metal sulfides.
Key Properties
Cross-validated computational properties for Ba4Hf3S10, 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 Ba4Hf3S10, 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 | 0.59 | 0.0216 | -6.789 | 5.21 |
| Fmmm (No. 69) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Applications
Where Ba4Hf3S10 is used.
Frequently Asked Questions
Common questions about Ba4Hf3S10, answered from cross-validated data.
What is Ba4Hf3S10?
Ba4Hf3S10 is a semiconducting barium hafnium sulfide compound that is considered a viable candidate for laboratory synthesis.
What is Ba4Hf3S10 used for?
What is the band gap of Ba4Hf3S10?
Is Ba4Hf3S10 a metal, semiconductor, or insulator?
Is Ba4Hf3S10 thermodynamically stable?
What is the crystal structure of Ba4Hf3S10?
What is the density of Ba4Hf3S10?
How many polymorphs of Ba4Hf3S10 are known?
What elements does Ba4Hf3S10 contain?
Where does the data for Ba4Hf3S10 come from?
How It Compares
As a member of the ternary sulfide family, Ba4Hf3S10 occupies a unique niche in materials discovery. While many sulfides are well-characterized, this compound is distinguished by its specific stoichiometry and near-hull stability, marking it as a promising target for further exploration within the broader landscape of semiconducting chalcogenides.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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