Cl6Na3Pr
Cl6Na3Pr is a wide-band-gap insulating chloride compound that exists in a metastable state.
About Cl6Na3Pr
Cl6Na3Pr is a complex chloride compound characterized by its wide-band-gap insulating electronic profile. As an unclassified material, it represents a unique intersection of sodium, praseodymium, and chlorine chemistry, offering insights into the coordination environments of rare-earth halides.
Due to its position above the thermodynamic hull, this compound is considered metastable, making it a subject of interest for researchers studying synthetic pathways and structural stability in halide systems. Its existence across multiple databases highlights its significance in fundamental materials exploration.
Key Properties
Cross-validated computational properties for Cl6Na3Pr, 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 Cl6Na3Pr, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 3.89 | 0.1822 | -9.779 | 2.18 |
| — | — | — | — | — | 2.48 |
| — | — | — | — | — | — |
Frequently Asked Questions
Common questions about Cl6Na3Pr, answered from cross-validated data.
What is Cl6Na3Pr?
Cl6Na3Pr is a wide-band-gap insulating chloride compound that exists in a metastable state.
What is the band gap of Cl6Na3Pr?
Is Cl6Na3Pr a metal, semiconductor, or insulator?
Is Cl6Na3Pr thermodynamically stable?
What is the crystal structure of Cl6Na3Pr?
What is the density of Cl6Na3Pr?
How many polymorphs of Cl6Na3Pr are known?
What elements does Cl6Na3Pr contain?
Where does the data for Cl6Na3Pr come from?
How It Compares
As an unclassified material with no direct siblings in this specific dataset, Cl6Na3Pr serves as a distinct case study in rare-earth-doped halide insulation, providing a baseline for understanding how praseodymium integration influences the structural framework of sodium-based chloride lattices.
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).
- alexandria — Data from alexandria.
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