SrN6
SrN6 is a nitrogen-rich, wide-band-gap insulating compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About SrN6
SrN6 is a nitrogen-rich inorganic compound that exhibits wide-band-gap insulating behavior. Its structural complexity and electronic properties make it a subject of significant interest in high-pressure materials science, where nitrogen-rich frameworks are often investigated for their unique bonding characteristics.
As a near-hull material, SrN6 is considered a viable target for experimental synthesis. Its stability profile suggests that it may be successfully accessed under specific laboratory conditions, positioning it as a promising candidate for researchers exploring novel energetic materials and nitrogen-based solid-state chemistry.
Key Properties
Cross-validated computational properties for SrN6, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of SrN6. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for SrN6, 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. |
|---|---|---|---|---|---|
| — | — | 3.81 | 0.0000 | -0.358 | — |
| Fddd (No. 70) | orthorhombic | 3.67 | 0.0092 | -10.246 | 2.73 |
| Fddd (No. 70) | orthorhombic | 3.71 | 0.0522 | -0.247 | — |
| P-1 (No. 2) | triclinic | 3.29 | 0.0568 | -10.199 | 2.62 |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.73 |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.63 |
| P-1 (No. 2) | triclinic | — | — | — | 1.03 |
| P-1 (No. 2) | triclinic | — | — | — | 1.12 |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.62 |
| P-1 (No. 2) | triclinic | — | — | — | 1.06 |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.71 |
Applications
Where SrN6 is used.
Frequently Asked Questions
Common questions about SrN6, answered from cross-validated data.
What is SrN6?
SrN6 is a nitrogen-rich, wide-band-gap insulating compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is SrN6 used for?
What is the band gap of SrN6?
Is SrN6 a metal, semiconductor, or insulator?
Is SrN6 thermodynamically stable?
What is the crystal structure of SrN6?
What is the density of SrN6?
How many polymorphs of SrN6 are known?
What elements does SrN6 contain?
Where does the data for SrN6 come from?
How It Compares
As a member of the nitrogen-rich alkaline earth metal family, SrN6 represents a specialized area of structural research where the high nitrogen content drives the formation of complex, insulating frameworks. It serves as a key example of how heavy alkaline earth metals can stabilize highly nitrogenous structures, providing a benchmark for understanding the structural evolution of nitrogen-rich compounds in this chemical class.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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