H36As12Ca16O64
H36As12Ca16O64 is a hydrated calcium arsenate compound that acts as an electrical insulator and is theorized to be stable enough for laboratory synthesis.
About H36As12Ca16O64
H36As12Ca16O64 is a complex hydrated calcium arsenate that functions as a wide-band-gap insulator. Its structural arrangement reflects the intricate coordination chemistry possible within the calcium-arsenic-oxygen-hydrogen system.
Because it is identified as a near-hull material, it is considered a promising candidate for experimental synthesis. Such compounds are vital for understanding the stability limits of mineral-like phases and their potential roles in geochemical or materials science applications.
Key Properties
Cross-validated computational properties for H36As12Ca16O64, 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 H36As12Ca16O64, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.93 | 0.0048 | -6.187 | 3.23 |
| No. 0 | unknown | — | — | — | 0.80 |
| No. 0 | unknown | — | — | — | 0.80 |
| — | — | — | — | — | 2.93 |
Applications
Where H36As12Ca16O64 is used.
Frequently Asked Questions
Common questions about H36As12Ca16O64, answered from cross-validated data.
What is H36As12Ca16O64?
H36As12Ca16O64 is a hydrated calcium arsenate compound that acts as an electrical insulator and is theorized to be stable enough for laboratory synthesis.
What is H36As12Ca16O64 used for?
What is the band gap of H36As12Ca16O64?
Is H36As12Ca16O64 a metal, semiconductor, or insulator?
Is H36As12Ca16O64 thermodynamically stable?
What is the crystal structure of H36As12Ca16O64?
What is the density of H36As12Ca16O64?
How many polymorphs of H36As12Ca16O64 are known?
What elements does H36As12Ca16O64 contain?
Where does the data for H36As12Ca16O64 come from?
How It Compares
As a unique member of the calcium arsenate hydrate family, this compound represents a specific stoichiometric point in a complex phase space. While it lacks direct siblings in this specific dataset, it serves as a critical reference point for studying the thermodynamic stability of hydrated arsenate frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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