AsH6NO4
AsH6NO4 is a metastable, insulating compound composed of arsenic, hydrogen, nitrogen, and oxygen.
About AsH6NO4
AsH6NO4 is a complex inorganic compound characterized by its insulating electronic nature. As a metastable material, it represents a unique structural arrangement that offers insights into the bonding behaviors of arsenic and nitrogen-based oxyanions.
Its existence across multiple reported structures highlights its scientific interest within specialized chemical databases. While its stability is limited, it serves as a subject of study for understanding the formation and decomposition pathways of complex hydrogen-containing arsenic salts.
Key Properties
Cross-validated computational properties for AsH6NO4, aggregated across 4 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 AsH6NO4. 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 AsH6NO4, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 4.15 | 0.0376 | -5.586 | 2.26 |
| I-42d (No. 122) | tetragonal | 4.24 | 0.0612 | -5.562 | 2.32 |
| P212121 (No. 19) | orthorhombic | 3.61 | 0.0829 | -5.540 | 1.99 |
| I-42d (No. 122) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.58 |
Applications
Where AsH6NO4 is used.
Frequently Asked Questions
Common questions about AsH6NO4, answered from cross-validated data.
What is AsH6NO4?
AsH6NO4 is a metastable, insulating compound composed of arsenic, hydrogen, nitrogen, and oxygen.
What is AsH6NO4 used for?
What is the band gap of AsH6NO4?
Is AsH6NO4 a metal, semiconductor, or insulator?
Is AsH6NO4 thermodynamically stable?
What is the crystal structure of AsH6NO4?
What is the density of AsH6NO4?
How many polymorphs of AsH6NO4 are known?
What elements does AsH6NO4 contain?
Where does the data for AsH6NO4 come from?
How It Compares
AsH6NO4 occupies a distinct niche as a metastable insulator, representing a specific structural configuration that is not widely replicated in common inorganic frameworks. Without direct siblings in this specific classification, it stands as a singular point of interest for researchers investigating the limits of structural stability in arsenic-based compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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