Cd2Zr2
This intermetallic compound consists of cadmium and zirconium. It is primarily studied in the context of materials science research regarding crystal structures and phase stability in binary alloy systems.
CdZr
Overview
Key Properties
Cross-validated computational properties for Cd2Zr2, 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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
37
4 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cd2Zr2, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -21.568 | 7.74 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.6587 | -20.909 | 6.58 |
| P63/mmc (No. 194) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Uses
Applications
Where Cd2Zr2 is used.
Materials science researchFundamental solid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Cd2Zr2, answered from cross-validated data.
What is Cd2Zr2?
This intermetallic compound consists of cadmium and zirconium. It is primarily studied in the context of materials science research regarding crystal structures and phase stability in binary alloy systems.
More questions
What is Cd2Zr2 used for?
Cd2Zr2 is used in materials science research and fundamental solid-state chemistry studies.
What is the band gap of Cd2Zr2?
Cd2Zr2 is computed to be metallic (no band gap) in the reported DFT structures.
Is Cd2Zr2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Cd2Zr2 thermodynamically stable?
Yes — Cd2Zr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cd2Zr2?
The lowest-energy reported polymorph of Cd2Zr2 is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of Cd2Zr2?
The computed density of the ground-state structure of Cd2Zr2 is 7.74 g/cm³.
How many polymorphs of Cd2Zr2 are known?
37 structures of Cd2Zr2 are reported across 4 databases, spanning 15 distinct space groups.
What elements does Cd2Zr2 contain?
Cd2Zr2 contains Cd and Zr (2 elements).
Where does the data for Cd2Zr2 come from?
Cd2Zr2 data is cross-referenced from materials_project, aflow, nomad, omat24.
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).
- 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).
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