As3Ca2
As3Ca2 is a semiconducting calcium arsenide compound that is considered a promising candidate for experimental synthesis.
About As3Ca2
As3Ca2 is a calcium-based arsenide that exhibits semiconducting electronic properties. As a near-hull material, it occupies a favorable energetic position that suggests it is likely synthesizable under appropriate experimental conditions.
Its structural diversity, evidenced by multiple reported configurations across databases, makes it an intriguing subject for solid-state chemistry. Understanding its bonding environment is essential for evaluating its potential utility in future electronic or optoelectronic device frameworks.
Key Properties
Cross-validated computational properties for As3Ca2, 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 As3Ca2, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 0.28 | 0.0034 | -12.670 | 4.19 |
| — | — | — | — | — | 3.71 |
| P-3m1 (No. 164) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where As3Ca2 is used.
Frequently Asked Questions
Common questions about As3Ca2, answered from cross-validated data.
What is As3Ca2?
As3Ca2 is a semiconducting calcium arsenide compound that is considered a promising candidate for experimental synthesis.
What is As3Ca2 used for?
What is the band gap of As3Ca2?
Is As3Ca2 a metal, semiconductor, or insulator?
Is As3Ca2 thermodynamically stable?
What is the crystal structure of As3Ca2?
What is the density of As3Ca2?
How many polymorphs of As3Ca2 are known?
What elements does As3Ca2 contain?
Where does the data for As3Ca2 come from?
How It Compares
As a specialized arsenide, As3Ca2 functions as a distinct candidate within the broader landscape of binary pnictide semiconductors. While it lacks direct structural siblings in this specific dataset, it represents a critical point of study for understanding the stability trends and electronic behavior of calcium-arsenic systems compared to more common semiconductor materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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