CaY
This is a binary intermetallic compound composed of calcium and yttrium. It is primarily studied in the context of materials science research regarding alloy properties and phase behavior.
CaY
Overview
Key Properties
Cross-validated computational properties for CaY, 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.
Metallic / not reported
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.
0.142 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.
33
4 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaY, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1416 | -13.534 | 2.99 |
| P1 (No. 1) | Triclinic | — | — | — | 2.51 |
| P1 (No. 1) | Triclinic | — | — | — | 2.82 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.62 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.87 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.77 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.99 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.94 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.92 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 2.89 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.21 |
Uses
Applications
Where CaY is used.
Materials science researchAlloy development studies
Reference
Frequently Asked Questions
Common questions about CaY, answered from cross-validated data.
What is CaY?
This is a binary intermetallic compound composed of calcium and yttrium. It is primarily studied in the context of materials science research regarding alloy properties and phase behavior.
More questions
What is CaY used for?
CaY is used in materials science research and alloy development studies.
What is the band gap of CaY?
CaY is computed to be metallic (no band gap) in the reported DFT structures.
Is CaY a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CaY thermodynamically stable?
CaY has a lowest energy above hull of 0.142 eV/atom (above hull).
What is the crystal structure of CaY?
The lowest-energy reported polymorph of CaY is orthorhombic symmetry, space group Cmmm (No. 65).
What is the density of CaY?
The computed density of the ground-state structure of CaY is 2.99 g/cm³.
How many polymorphs of CaY are known?
33 structures of CaY are reported across 4 databases, spanning 10 distinct space groups.
What elements does CaY contain?
CaY contains Ca and Y (2 elements).
Where does the data for CaY come from?
CaY data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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