Au2Ca1Zn1
Au2Ca1Zn1 is a semiconducting ternary intermetallic compound composed of gold, calcium, and zinc that is currently studied for its structural complexity.
About Au2Ca1Zn1
Au2Ca1Zn1 is a complex ternary intermetallic compound composed of gold, calcium, and zinc. As a semiconducting material, it occupies a unique position in solid-state chemistry, characterized by a specific arrangement of these metallic elements that influences its electronic behavior.
Despite its intriguing composition, the compound is identified as being above the thermodynamic hull, suggesting it may be metastable under standard conditions. Its structural complexity is highlighted by the significant number of reported configurations found in materials databases, reflecting its role as a subject of ongoing computational interest.
Key Properties
Cross-validated computational properties for Au2Ca1Zn1, 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 Au2Ca1Zn1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 1.03 | 1.1351 | -1.873 | 0.72 |
| Fm-3m (No. 225) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Au2Ca1Zn1, answered from cross-validated data.
What is Au2Ca1Zn1?
Au2Ca1Zn1 is a semiconducting ternary intermetallic compound composed of gold, calcium, and zinc that is currently studied for its structural complexity.
What is the band gap of Au2Ca1Zn1?
Is Au2Ca1Zn1 a metal, semiconductor, or insulator?
Is Au2Ca1Zn1 thermodynamically stable?
What is the crystal structure of Au2Ca1Zn1?
What is the density of Au2Ca1Zn1?
How many polymorphs of Au2Ca1Zn1 are known?
What elements does Au2Ca1Zn1 contain?
Where does the data for Au2Ca1Zn1 come from?
How It Compares
As a ternary intermetallic, Au2Ca1Zn1 represents a niche structural motif within the broader landscape of gold-calcium-zinc systems. It serves as a case study for how the interplay between noble metals and alkaline earth elements can produce semiconducting behavior in otherwise metallic-dominated systems.
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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