Sr5Zr2N6
Sr5Zr2N6 is a semiconducting strontium zirconium nitride that is currently of interest for its structural complexity in materials research.
About Sr5Zr2N6
Sr5Zr2N6 is a complex nitride featuring strontium and zirconium. As a semiconducting material, it represents an interesting intersection of transition metal chemistry and alkaline earth metal coordination, offering unique electronic properties for investigation.
While the compound is currently categorized as thermodynamically unstable relative to the ground state, it remains a subject of interest in structural databases. Its existence across multiple reported structures highlights the ongoing effort to characterize and synthesize complex nitrides.
Key Properties
Cross-validated computational properties for Sr5Zr2N6, 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 Sr5Zr2N6, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.22 | 0.1062 | -14.709 | 4.32 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.32 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.47 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.39 |
| C2/c (No. 15) | — | — | — | — | — |
Applications
Where Sr5Zr2N6 is used.
Frequently Asked Questions
Common questions about Sr5Zr2N6, answered from cross-validated data.
What is Sr5Zr2N6?
Sr5Zr2N6 is a semiconducting strontium zirconium nitride that is currently of interest for its structural complexity in materials research.
What is Sr5Zr2N6 used for?
What is the band gap of Sr5Zr2N6?
Is Sr5Zr2N6 a metal, semiconductor, or insulator?
Is Sr5Zr2N6 thermodynamically stable?
What is the crystal structure of Sr5Zr2N6?
What is the density of Sr5Zr2N6?
How many polymorphs of Sr5Zr2N6 are known?
What elements does Sr5Zr2N6 contain?
Where does the data for Sr5Zr2N6 come from?
How It Compares
As a specialized nitride, Sr5Zr2N6 occupies a distinct niche in materials science. Unlike more common, highly stable binary nitrides, this compound serves as an example of the challenges and opportunities found in exploring complex, multi-element systems that exist above the thermodynamic hull.
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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