Ca4Mg2Zn2
This intermetallic compound is composed of calcium, magnesium, and zinc. It is primarily studied in the field of materials science for its structural properties and potential roles in complex alloy systems.
CaMgZn
Overview
Key Properties
Cross-validated computational properties for Ca4Mg2Zn2, aggregated across 3 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.
0.22 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.
1.517 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
41
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca4Mg2Zn2, 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 | 0.22 | 1.5173 | -0.372 | 0.17 |
| Cmcm (No. 63) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| — | — | — | — | — | 2.51 |
Uses
Applications
Where Ca4Mg2Zn2 is used.
Materials science researchAlloy development
Reference
Frequently Asked Questions
Common questions about Ca4Mg2Zn2, answered from cross-validated data.
What is Ca4Mg2Zn2?
This intermetallic compound is composed of calcium, magnesium, and zinc. It is primarily studied in the field of materials science for its structural properties and potential roles in complex alloy systems.
More questions
What is Ca4Mg2Zn2 used for?
Ca4Mg2Zn2 is used in materials science research and alloy development.
What is the band gap of Ca4Mg2Zn2?
Ca4Mg2Zn2 has a DFT-computed band gap of 0.22 eV across 41 reported structures.
Is Ca4Mg2Zn2 a metal, semiconductor, or insulator?
With a band gap up to 0.22 eV it is a semiconductor.
Is Ca4Mg2Zn2 thermodynamically stable?
Ca4Mg2Zn2 has a lowest energy above hull of 1.517 eV/atom (above hull).
What is the crystal structure of Ca4Mg2Zn2?
The lowest-energy reported polymorph of Ca4Mg2Zn2 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Ca4Mg2Zn2?
The computed density of the ground-state structure of Ca4Mg2Zn2 is 0.17 g/cm³.
How many polymorphs of Ca4Mg2Zn2 are known?
41 structures of Ca4Mg2Zn2 are reported across 3 databases, spanning 8 distinct space groups.
What elements does Ca4Mg2Zn2 contain?
Ca4Mg2Zn2 contains Ca, Mg, and Zn (3 elements).
Where does the data for Ca4Mg2Zn2 come from?
Ca4Mg2Zn2 data is cross-referenced from materials_project, aflow, 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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