CaHfS3
Calcium hafnium sulfide is a ternary chalcogenide material that has gained attention for its potential in optoelectronic and semiconductor applications. It is studied for its unique structural properties and its ability to interact with light in ways that may be useful for next-generation electronic devices.
Key Properties
Cross-validated computational properties for CaHfS3, 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 CaHfS3, 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 | 1.52 | 0.0371 | -17.284 | 4.73 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 3.43 |
| — | — | — | — | — | 3.87 |
Applications
Where CaHfS3 is used.
Frequently Asked Questions
Common questions about CaHfS3, answered from cross-validated data.
What is CaHfS3?
Calcium hafnium sulfide is a ternary chalcogenide material that has gained attention for its potential in optoelectronic and semiconductor applications. It is studied for its unique structural properties and its ability to interact with light in ways that may be useful for next-generation electronic devices.
What is CaHfS3 used for?
What is the band gap of CaHfS3?
Is CaHfS3 a metal, semiconductor, or insulator?
Is CaHfS3 thermodynamically stable?
What is the crystal structure of CaHfS3?
What is the density of CaHfS3?
How many polymorphs of CaHfS3 are known?
What elements does CaHfS3 contain?
Where does the data for CaHfS3 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.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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