Ca7PbN6
Ca7PbN6 is a semiconducting ternary nitride compound containing calcium, lead, and nitrogen that exists as a metastable phase.
About Ca7PbN6
Ca7PbN6 is a complex ternary nitride composed of calcium, lead, and nitrogen. As a semiconducting material, it represents a specialized niche in nitrogen-based chemistry, where the interplay between the alkaline earth metal and the heavy p-block element dictates its electronic properties. The compound is characterized by its notable structural diversity, with multiple reported configurations across databases. Because it resides above the thermodynamic hull, it is considered a metastable phase, which makes it a subject of interest for researchers investigating synthetic pathways for complex nitride materials.
Key Properties
Cross-validated computational properties for Ca7PbN6, 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 Ca7PbN6, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 0.91 | 0.1033 | -5.563 | 3.84 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.84 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.93 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.90 |
| Ibam (No. 72) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ca7PbN6, answered from cross-validated data.
What is Ca7PbN6?
Ca7PbN6 is a semiconducting ternary nitride compound containing calcium, lead, and nitrogen that exists as a metastable phase.
What is the band gap of Ca7PbN6?
Is Ca7PbN6 a metal, semiconductor, or insulator?
Is Ca7PbN6 thermodynamically stable?
What is the crystal structure of Ca7PbN6?
What is the density of Ca7PbN6?
How many polymorphs of Ca7PbN6 are known?
What elements does Ca7PbN6 contain?
Where does the data for Ca7PbN6 come from?
How It Compares
As a unique ternary nitride, Ca7PbN6 occupies a distinct position in the landscape of nitrogen-rich compounds. While many nitrides are binary, this compound demonstrates the potential for incorporating heavier elements like lead into a calcium-nitride framework, serving as a case study for the stabilization of complex, non-equilibrium phases in solid-state chemistry.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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