BaHfS3
Barium hafnium trisulfide is a chalcogenide perovskite material known for its structural stability and potential in optoelectronic devices. It is primarily researched for its ability to absorb light efficiently, making it a candidate for next-generation solar energy harvesting and sensing technologies.
Key Properties
Cross-validated computational properties for BaHfS3, aggregated across 5 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 BaHfS3, 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 | 1.25 | 0.0000 | -6.997 | 5.55 |
| Pnma (No. 62) | orthorhombic | 0.87 | 0.0075 | -6.990 | 5.51 |
| Pm-3m (No. 221) | cubic | 0.83 | 0.0283 | -6.969 | 5.44 |
| R3m (No. 160) | trigonal | 0.84 | 0.0284 | -6.969 | 5.44 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 1.5709 | -5.427 | 5.77 |
| — | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.50 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.68 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.51 |
| Pm-3m (No. 221) | — | — | — | — | — |
Applications
Where BaHfS3 is used.
Frequently Asked Questions
Common questions about BaHfS3, answered from cross-validated data.
What is BaHfS3?
Barium hafnium trisulfide is a chalcogenide perovskite material known for its structural stability and potential in optoelectronic devices. It is primarily researched for its ability to absorb light efficiently, making it a candidate for next-generation solar energy harvesting and sensing technologies.
What is BaHfS3 used for?
What is the band gap of BaHfS3?
Is BaHfS3 a metal, semiconductor, or insulator?
Is BaHfS3 thermodynamically stable?
What is the crystal structure of BaHfS3?
What is the density of BaHfS3?
How many polymorphs of BaHfS3 are known?
What elements does BaHfS3 contain?
Where does the data for BaHfS3 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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