NClO3
This compound is a highly reactive inorganic species containing nitrogen, chlorine, and oxygen. Due to its inherent instability, it is primarily studied in specialized laboratory environments for fundamental chemical research.
ClNO
Overview
Key Properties
Cross-validated computational properties for NClO3, 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.
2.00–3.10 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NClO3, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 3.10 | 0.0000 | -5.528 | 2.04 |
| Cm (No. 8) | monoclinic | 2.00 | 0.0969 | -5.431 | 1.74 |
| Cm (No. 8) | monoclinic | 0.00 | 0.7115 | -4.816 | 2.22 |
| R3m (No. 160) | trigonal | 0.00 | 1.4117 | -4.116 | 1.56 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.74 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.79 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.74 |
| R3m (No. 160) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P212121 (No. 19) | Orthorhombic | — | — | — | 1.88 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 1.95 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 1.90 |
Uses
Applications
Where NClO3 is used.
Fundamental chemical researchLaboratory synthesis studies
Reference
Frequently Asked Questions
Common questions about NClO3, answered from cross-validated data.
What is NClO3?
This compound is a highly reactive inorganic species containing nitrogen, chlorine, and oxygen. Due to its inherent instability, it is primarily studied in specialized laboratory environments for fundamental chemical research.
More questions
What is NClO3 used for?
NClO3 is used in fundamental chemical research and laboratory synthesis studies.
What is the band gap of NClO3?
NClO3 has a DFT-computed band gap of 2.00–3.10 eV across 12 reported structures.
Is NClO3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.10 eV it is an insulator / wide-band-gap material.
Is NClO3 thermodynamically stable?
Yes — NClO3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NClO3?
The lowest-energy reported polymorph of NClO3 is orthorhombic symmetry, space group P212121 (No. 19).
What is the density of NClO3?
The computed density of the ground-state structure of NClO3 is 2.04 g/cm³.
How many polymorphs of NClO3 are known?
12 structures of NClO3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does NClO3 contain?
NClO3 contains Cl, N, and O (3 elements).
Where does the data for NClO3 come from?
NClO3 data is cross-referenced from materials_project, mpaloe, jarvis.
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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