As1Au1Ca2
As1Au1Ca2 is a metastable semiconducting ternary compound containing calcium, gold, and arsenic.
About As1Au1Ca2
As1Au1Ca2 is a complex ternary compound composed of calcium, gold, and arsenic. As a metastable semiconducting material, it occupies a distinct niche in solid-state chemistry, offering researchers a specific electronic profile that deviates from more common metallic or insulating phases.
Its significance lies in its structural complexity, as evidenced by the multiple reported configurations documented in materials databases. This variety of potential structural arrangements makes it an intriguing subject for investigating how atomic coordination influences the semiconducting behavior of heavy-element compounds.
Key Properties
Cross-validated computational properties for As1Au1Ca2, aggregated across 2 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 As1Au1Ca2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.20 | 0.0403 | -20.936 | 6.18 |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
Applications
Where As1Au1Ca2 is used.
Frequently Asked Questions
Common questions about As1Au1Ca2, answered from cross-validated data.
What is As1Au1Ca2?
As1Au1Ca2 is a metastable semiconducting ternary compound containing calcium, gold, and arsenic.
What is As1Au1Ca2 used for?
What is the band gap of As1Au1Ca2?
Is As1Au1Ca2 a metal, semiconductor, or insulator?
Is As1Au1Ca2 thermodynamically stable?
What is the crystal structure of As1Au1Ca2?
What is the density of As1Au1Ca2?
How many polymorphs of As1Au1Ca2 are known?
What elements does As1Au1Ca2 contain?
Where does the data for As1Au1Ca2 come from?
How It Compares
As a unique ternary phase, As1Au1Ca2 serves as a specialized example of how calcium-gold-arsenic systems can manifest semiconducting properties despite their metastable nature, providing a baseline for future investigations into similar multi-element pnictide-based materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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