C12N18P6S12
C12N18P6S12 is a wide-band-gap insulating compound composed of carbon, nitrogen, phosphorus, and sulfur.
About C12N18P6S12
C12N18P6S12 is a complex molecular compound composed of carbon, nitrogen, phosphorus, and sulfur. As an insulating material characterized by a wide band gap, it represents a specialized chemical architecture that has been documented across several structural variations in computational databases.
While this compound is currently identified as being above the thermodynamic hull, its unique elemental composition makes it a subject of interest for theoretical studies in materials science. Its electronic properties suggest potential utility in niche applications where insulating behavior is required.
Key Properties
Cross-validated computational properties for C12N18P6S12, 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 C12N18P6S12, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.25 | 0.1245 | -9.083 | 1.68 |
| P-1 (No. 2) | triclinic | 3.32 | 0.1272 | -9.080 | 1.60 |
| P21/c (No. 14) | monoclinic | 3.30 | 0.1332 | -9.074 | 1.66 |
| — | — | — | — | — | 1.39 |
| — | — | — | — | — | 1.39 |
| No. 0 | unknown | — | — | — | 0.85 |
| No. 0 | unknown | — | — | — | 0.43 |
Frequently Asked Questions
Common questions about C12N18P6S12, answered from cross-validated data.
What is C12N18P6S12?
C12N18P6S12 is a wide-band-gap insulating compound composed of carbon, nitrogen, phosphorus, and sulfur.
What is the band gap of C12N18P6S12?
Is C12N18P6S12 a metal, semiconductor, or insulator?
Is C12N18P6S12 thermodynamically stable?
What is the crystal structure of C12N18P6S12?
What is the density of C12N18P6S12?
How many polymorphs of C12N18P6S12 are known?
What elements does C12N18P6S12 contain?
Where does the data for C12N18P6S12 come from?
How It Compares
As a highly specific molecular arrangement, C12N18P6S12 occupies a unique position within its chemical class, serving as a distinct example of how complex non-metal combinations can form insulating frameworks despite existing in a metastable state.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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