Hf4Pb4S12
Hf4Pb4S12 is a semiconducting ternary lead chalcogenide that is theoretically stable and of interest for potential thermoelectric applications.
About Hf4Pb4S12
Hf4Pb4S12 is a complex semiconducting material within the lead chalcogenide family. Its composition incorporates hafnium into the traditional lead-sulfur framework, creating a unique structural arrangement that suggests interesting electronic properties for advanced energy conversion technologies.
As a near-hull stable compound, it is considered a promising candidate for experimental synthesis. Its existence in multiple structural databases highlights its significance as a subject of ongoing theoretical study in the search for high-performance thermoelectric materials.
Key Properties
Cross-validated computational properties for Hf4Pb4S12, 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 Hf4Pb4S12, 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 | 1.45 | 0.0051 | -6.672 | 6.64 |
| — | — | — | — | — | 6.48 |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where Hf4Pb4S12 is used.
Frequently Asked Questions
Common questions about Hf4Pb4S12, answered from cross-validated data.
What is Hf4Pb4S12?
Hf4Pb4S12 is a semiconducting ternary lead chalcogenide that is theoretically stable and of interest for potential thermoelectric applications.
What is Hf4Pb4S12 used for?
What is the band gap of Hf4Pb4S12?
Is Hf4Pb4S12 a metal, semiconductor, or insulator?
Is Hf4Pb4S12 thermodynamically stable?
What is the crystal structure of Hf4Pb4S12?
What is the density of Hf4Pb4S12?
How many polymorphs of Hf4Pb4S12 are known?
What elements does Hf4Pb4S12 contain?
Where does the data for Hf4Pb4S12 come from?
How It Compares
Within the lead chalcogenide thermoelectrics class.
Unlike the binary lead chalcogenides such as PbS or PbSe, which are well-established, simple rock-salt structures, Hf4Pb4S12 introduces structural complexity through the inclusion of hafnium. While binary members like PbS are the standard benchmarks for thermoelectric research, this ternary compound represents an expansion of the class into more intricate phase spaces that may offer distinct advantages in phonon engineering.
Related Compounds
Other Lead Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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