Au2Ca1Li1
Au2Ca1Li1 is a semimetallic ternary intermetallic compound containing gold, calcium, and lithium.
About Au2Ca1Li1
Au2Ca1Li1 is a ternary intermetallic compound composed of gold, calcium, and lithium. As a near-zero-gap semimetallic material, it exhibits electronic behavior that bridges the gap between traditional metals and semiconductors, making it a subject of interest for fundamental solid-state physics research.
Due to its position above the thermodynamic hull, this compound is considered metastable, suggesting that its synthesis requires specific experimental conditions. Its structural complexity is highlighted by the multiple reported configurations found in materials databases, reflecting the diverse ways these elements can arrange at the atomic scale.
Key Properties
Cross-validated computational properties for Au2Ca1Li1, 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 Au2Ca1Li1, 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 | 0.04 | 1.1961 | -27.161 | 0.66 |
| Fm-3m (No. 225) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Au2Ca1Li1, answered from cross-validated data.
What is Au2Ca1Li1?
Au2Ca1Li1 is a semimetallic ternary intermetallic compound containing gold, calcium, and lithium.
What is the band gap of Au2Ca1Li1?
Is Au2Ca1Li1 a metal, semiconductor, or insulator?
Is Au2Ca1Li1 thermodynamically stable?
What is the crystal structure of Au2Ca1Li1?
What is the density of Au2Ca1Li1?
How many polymorphs of Au2Ca1Li1 are known?
What elements does Au2Ca1Li1 contain?
Where does the data for Au2Ca1Li1 come from?
How It Compares
As a unique ternary phase, Au2Ca1Li1 represents a specialized combination of noble metal, alkaline earth, and alkali components. Without direct structural siblings in this specific ternary system, it stands as an isolated example of how these distinct chemical species interact to form complex, semimetallic lattices.
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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