H7NO6
H7NO6 is a wide-band-gap insulating compound that is considered thermodynamically accessible for experimental synthesis.
About H7NO6
H7NO6 is a hydrogen-nitrogen-oxygen compound characterized by its wide-band-gap insulating electronic profile. Its position near the thermodynamic hull suggests that it is a viable candidate for synthesis and experimental investigation within complex chemical systems.
As a material with significant structural diversity, it provides a unique case study for researchers exploring the landscape of hydrogen-rich oxides. Its electronic nature makes it a subject of interest for fundamental studies into insulating materials and their potential roles in specialized chemical frameworks.
Key Properties
Cross-validated computational properties for H7NO6, 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 H7NO6. 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 H7NO6, 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 | 3.57 | 0.0047 | -5.560 | 1.67 |
| P21 (No. 4) | monoclinic | 3.20 | 0.0112 | -0.800 | — |
| P21 (No. 4) | monoclinic | 3.25 | 0.0130 | -0.798 | — |
| P21 (No. 4) | monoclinic | 3.13 | 0.0228 | -5.542 | 1.56 |
| P21 (No. 4) | monoclinic | 3.48 | 0.0317 | -5.533 | 1.45 |
| P21 (No. 4) | monoclinic | 3.50 | 0.0351 | -5.529 | 1.38 |
| P1 (No. 1) | triclinic | 3.39 | 0.0366 | -5.528 | 1.49 |
| P212121 (No. 19) | orthorhombic | 3.64 | 0.0391 | -5.525 | 1.34 |
| P21 (No. 4) | monoclinic | 3.45 | 0.0405 | -5.524 | 1.36 |
| P212121 (No. 19) | orthorhombic | 3.49 | 0.0419 | -5.523 | 1.54 |
| P212121 (No. 19) | orthorhombic | 3.08 | 0.0461 | -5.518 | 1.49 |
| P212121 (No. 19) | orthorhombic | 3.27 | 0.0591 | -5.506 | 1.46 |
Applications
Where H7NO6 is used.
Frequently Asked Questions
Common questions about H7NO6, answered from cross-validated data.
What is H7NO6?
H7NO6 is a wide-band-gap insulating compound that is considered thermodynamically accessible for experimental synthesis.
What is H7NO6 used for?
What is the band gap of H7NO6?
Is H7NO6 a metal, semiconductor, or insulator?
Is H7NO6 thermodynamically stable?
What is the crystal structure of H7NO6?
What is the density of H7NO6?
How many polymorphs of H7NO6 are known?
What elements does H7NO6 contain?
Where does the data for H7NO6 come from?
How It Compares
As a unique entry in its chemical space, H7NO6 stands out for its structural complexity and near-hull stability. While it currently lacks direct structural siblings in this specific classification, its existence as a synthesizable insulating compound positions it as a distinct reference point for future studies of related hydrogen-nitrogen-oxygen phases.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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