CN6O
CN6O has a DFT band gap of 3.33–3.68 eV across 3 reported structures in 1 space group; its reference structure is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
CNO
At a glance
Key Properties
Cross-validated computational properties for CN6O, 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.
3.33–3.68 eV
Range across DFT structures · ground state: wide gap
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.
0.441 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.
Unstable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CN6O. 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.
0.49 / 1.00
Trust tier: low
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.127 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
—
Crystallography
Reported Structures
Lowest-energy structures reported for CN6O, 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. |
|---|---|---|---|---|---|
| — | — | 3.33 | 0.4407 | 0.152 | — |
| Pnma (No. 62) | orthorhombic | 3.68 | 0.5675 | -7.790 | 1.38 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.71 |
Reference
Frequently Asked Questions
Common questions about CN6O, answered from cross-validated data.
What is the band gap of CN6O?
CN6O has a DFT-computed band gap of 3.33–3.68 eV across 3 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is CN6O a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 3.68 eV (an insulator or wide-band-gap material).
Is CN6O thermodynamically stable?
CN6O has a lowest energy above hull of 0.441 eV/atom (unstable).
What is the crystal structure of CN6O?
The reference structure of CN6O is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CN6O?
The computed density of the ground-state structure of CN6O is 1.38 g/cm³.
How many polymorphs of CN6O are known?
3 structures of CN6O are reported across 3 databases, spanning 1 distinct space group.
What elements does CN6O contain?
CN6O contains C, N, and O (3 elements).
Where does the data for CN6O come from?
CN6O data is cross-referenced from oqmd, materials_project, cod.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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