Ag2CaY
This is a ternary intermetallic compound composed of silver, calcium, and yttrium. It is primarily studied in the field of materials science for its structural properties and potential behavior in alloy systems.
AgCaY
Overview
Key Properties
Cross-validated computational properties for Ag2CaY, aggregated across 4 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.
0.08 eV
Range across DFT structures
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.
1.923 eV/atom
Best (lowest) across sources
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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ag2CaY, 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 | 0.08 | 1.9233 | -15.909 | 0.43 |
| P4/mmm (No. 123) | — | — | — | — | — |
| — | — | — | — | — | 5.10 |
| — | — | — | — | — | 5.10 |
| — | — | — | — | — | — |
| — | — | — | — | — | 5.77 |
| — | — | — | — | — | 5.10 |
Uses
Applications
Where Ag2CaY is used.
Materials science researchFundamental crystallographic studies
Reference
Frequently Asked Questions
Common questions about Ag2CaY, answered from cross-validated data.
What is Ag2CaY?
This is a ternary intermetallic compound composed of silver, calcium, and yttrium. It is primarily studied in the field of materials science for its structural properties and potential behavior in alloy systems.
More questions
What is Ag2CaY used for?
Ag2CaY is used in materials science research and fundamental crystallographic studies.
What is the band gap of Ag2CaY?
Ag2CaY has a DFT-computed band gap of 0.08 eV across 7 reported structures.
Is Ag2CaY a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Ag2CaY thermodynamically stable?
Ag2CaY has a lowest energy above hull of 1.923 eV/atom (above hull).
What is the crystal structure of Ag2CaY?
The lowest-energy reported polymorph of Ag2CaY is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Ag2CaY?
The computed density of the ground-state structure of Ag2CaY is 0.43 g/cm³.
How many polymorphs of Ag2CaY are known?
7 structures of Ag2CaY are reported across 4 databases, spanning 2 distinct space groups.
What elements does Ag2CaY contain?
Ag2CaY contains Ag, Ca, and Y (3 elements).
Where does the data for Ag2CaY come from?
Ag2CaY data is cross-referenced from materials_project, nomad, omat24, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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