CaAsH5O6
CaAsH5O6 is a wide-band-gap insulating material containing calcium, arsenic, hydrogen, and oxygen that shows promise for successful synthesis.
About CaAsH5O6
CaAsH5O6 is an insulating compound composed of calcium, arsenic, hydrogen, and oxygen. As a wide-band-gap material, it exhibits electronic properties characteristic of stable dielectric substances, making it a subject of interest for fundamental structural studies. Its near-hull thermodynamic stability suggests that it is a viable candidate for synthesis under controlled laboratory conditions. Given the limited number of reported structures, this compound represents an intriguing target for researchers exploring complex inorganic hydration states and arsenic-based frameworks. Its potential utility is primarily centered on its role as a precursor or a model system for understanding the coordination chemistry of calcium-arsenate networks.
Key Properties
Cross-validated computational properties for CaAsH5O6, 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.
Reported Structures
Lowest-energy structures reported for CaAsH5O6, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 4.06 | 0.0182 | -5.887 | 2.66 |
| Cc (No. 9) | monoclinic | 3.59 | 0.0947 | -5.811 | 2.28 |
| Cc (No. 9) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.68 |
Applications
Where CaAsH5O6 is used.
Frequently Asked Questions
Common questions about CaAsH5O6, answered from cross-validated data.
What is CaAsH5O6?
CaAsH5O6 is a wide-band-gap insulating material containing calcium, arsenic, hydrogen, and oxygen that shows promise for successful synthesis.
What is CaAsH5O6 used for?
What is the band gap of CaAsH5O6?
Is CaAsH5O6 a metal, semiconductor, or insulator?
Is CaAsH5O6 thermodynamically stable?
What is the crystal structure of CaAsH5O6?
What is the density of CaAsH5O6?
How many polymorphs of CaAsH5O6 are known?
What elements does CaAsH5O6 contain?
Where does the data for CaAsH5O6 come from?
How It Compares
As a unique inorganic compound, CaAsH5O6 occupies a distinct niche in materials science, serving as a specialized example of a hydrogen-bearing calcium arsenate. Without direct structural siblings in its immediate class, it stands as a standalone reference point for investigating how hydrogen integration influences the overall stability and electronic insulating behavior of similar complex oxyanion systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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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