B4Pr4S12
This is a complex ternary sulfide compound containing boron, praseodymium, and sulfur. It is primarily studied in academic settings for its structural properties and potential electronic characteristics within solid-state chemistry research.
Key Properties
Cross-validated computational properties for B4Pr4S12, 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 B4Pr4S12, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.44 | 0.0000 | -6.328 | 3.97 |
| No. 0 | unknown | — | — | — | 1.02 |
| No. 0 | unknown | — | — | — | 1.02 |
| No. 0 | unknown | — | — | — | 1.02 |
| Pna21 (No. 33) | — | — | — | — | — |
Applications
Where B4Pr4S12 is used.
Frequently Asked Questions
Common questions about B4Pr4S12, answered from cross-validated data.
What is B4Pr4S12?
This is a complex ternary sulfide compound containing boron, praseodymium, and sulfur. It is primarily studied in academic settings for its structural properties and potential electronic characteristics within solid-state chemistry research.
What is B4Pr4S12 used for?
What is the band gap of B4Pr4S12?
Is B4Pr4S12 a metal, semiconductor, or insulator?
Is B4Pr4S12 thermodynamically stable?
What is the crystal structure of B4Pr4S12?
What is the density of B4Pr4S12?
How many polymorphs of B4Pr4S12 are known?
What elements does B4Pr4S12 contain?
Where does the data for B4Pr4S12 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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