CaCd3
This intermetallic compound is composed of calcium and cadmium. It is primarily studied in the context of solid-state chemistry and materials science research regarding its crystal structure and electronic properties.
CaCd
Overview
Key Properties
Cross-validated computational properties for CaCd3, aggregated across 5 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.
0.002 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.
Near hull (likely stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
5 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaCd3, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0022 | -1.459 | 6.44 |
| Cmcm (No. 63) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.43 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.22 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.45 |
| — | — | — | — | — | 5.96 |
Uses
Applications
Where CaCd3 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about CaCd3, answered from cross-validated data.
What is CaCd3?
This intermetallic compound is composed of calcium and cadmium. It is primarily studied in the context of solid-state chemistry and materials science research regarding its crystal structure and electronic properties.
More questions
What is CaCd3 used for?
CaCd3 is used in materials science research and solid-state chemistry studies.
What is the band gap of CaCd3?
CaCd3 is computed to be metallic (no band gap) in the reported DFT structures.
Is CaCd3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CaCd3 thermodynamically stable?
CaCd3 has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of CaCd3?
The lowest-energy reported polymorph of CaCd3 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of CaCd3?
The computed density of the ground-state structure of CaCd3 is 6.44 g/cm³.
How many polymorphs of CaCd3 are known?
7 structures of CaCd3 are reported across 5 databases, spanning 2 distinct space groups.
What elements does CaCd3 contain?
CaCd3 contains Ca and Cd (2 elements).
Where does the data for CaCd3 come from?
CaCd3 data is cross-referenced from materials_project, nomad, jarvis, mpaloe, omat24.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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