NClO
NClO is a stable, semiconducting inorganic compound that serves as a subject of interest in structural materials research.
About NClO
NClO is a unique inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of nitrogen, chlorine, and oxygen atoms that holds significant interest for fundamental materials science research.
With numerous reported structural variations across multiple databases, this compound serves as a focal point for understanding complex bonding environments. Its stability makes it a compelling candidate for exploring specialized chemical pathways and potential functional applications in electronic materials.
Key Properties
Cross-validated computational properties for NClO, 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 NClO. 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 NClO, 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. |
|---|---|---|---|---|---|
| — | — | 1.90 | 0.0000 | -0.271 | — |
| — | — | 0.00 | 0.0474 | -0.223 | — |
| Pnma (No. 62) | orthorhombic | 1.76 | 0.1114 | 0.017 | — |
| P21/c (No. 14) | monoclinic | 1.55 | 0.1191 | 0.025 | — |
| Pnma (No. 62) | orthorhombic | 1.98 | 0.1447 | -5.243 | 1.90 |
| P21/c (No. 14) | monoclinic | 2.07 | 0.1595 | -6.994 | 1.81 |
| P21/c (No. 14) | monoclinic | 1.70 | 0.1638 | -5.224 | 1.74 |
| P21/c (No. 14) | monoclinic | 1.75 | 0.1684 | -5.219 | 1.83 |
| Pm (No. 6) | monoclinic | 1.29 | 0.1946 | 0.100 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 1.81 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.63 |
| P-1 (No. 2) | triclinic | — | — | — | 3.46 |
Frequently Asked Questions
Common questions about NClO, answered from cross-validated data.
What is NClO?
NClO is a stable, semiconducting inorganic compound that serves as a subject of interest in structural materials research.
What is the band gap of NClO?
Is NClO a metal, semiconductor, or insulator?
Is NClO thermodynamically stable?
What is the crystal structure of NClO?
How many polymorphs of NClO are known?
What elements does NClO contain?
Where does the data for NClO come from?
How It Compares
As a standalone entry in this context, NClO represents a distinct structural archetype. Its position on the convex hull distinguishes it as a particularly stable configuration, serving as a benchmark for future investigations into the chemical space of nitrogen-chlorine-oxygen systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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