SIN
SIN is a semiconducting inorganic compound that is noted for its structural diversity despite being thermodynamically unstable.
About SIN
SIN is an intriguing inorganic compound that exhibits semiconducting electronic characteristics. Despite its potential for specialized applications, it is currently classified as thermodynamically unstable, existing above the energy hull in its known structural configurations.
Researchers have documented a significant variety of structural arrangements for this material across multiple databases. This structural diversity makes it a subject of interest for computational studies aiming to understand the stability and potential phase transitions of complex nitrogen-bearing systems.
Key Properties
Cross-validated computational properties for SIN, 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 SIN. 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 SIN, 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. |
|---|---|---|---|---|---|
| — | — | 1.42 | 0.0000 | -0.166 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.7522 | 0.741 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.76 |
| P1 (No. 1) | triclinic | — | — | — | 3.69 |
| P21 (No. 4) | monoclinic | — | — | — | 4.98 |
| Pm (No. 6) | monoclinic | — | — | — | 4.01 |
| P21 (No. 4) | monoclinic | — | — | — | 4.00 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.07 |
| Pm (No. 6) | monoclinic | — | — | — | 4.07 |
| Pm (No. 6) | monoclinic | — | — | — | 3.94 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.03 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.25 |
Frequently Asked Questions
Common questions about SIN, answered from cross-validated data.
What is SIN?
SIN is a semiconducting inorganic compound that is noted for its structural diversity despite being thermodynamically unstable.
What is the band gap of SIN?
Is SIN a metal, semiconductor, or insulator?
Is SIN thermodynamically stable?
What is the crystal structure of SIN?
How many polymorphs of SIN are known?
What elements does SIN contain?
Where does the data for SIN come from?
How It Compares
As a unique entry in its structural class, SIN represents a specialized case where thermodynamic instability challenges traditional synthesis. Unlike more conventional, stable semiconductors, its existence across multiple reported structures highlights the complex energy landscape characteristic of this specific composition.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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