Ca4Mg4Zn4
This intermetallic compound is composed of calcium, magnesium, and zinc. It is primarily studied in materials science research for its structural properties and potential role in alloy development.
CaMgZn
Overview
Key Properties
Cross-validated computational properties for Ca4Mg4Zn4, 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.
0.031 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
63
4 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca4Mg4Zn4, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0315 | -1.796 | 2.98 |
| C2/m (No. 12) | — | — | — | — | — |
| — | — | — | — | — | 2.88 |
| — | — | — | — | — | 2.88 |
| Pmmn (No. 59) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pmc21 (No. 26) | — | — | — | — | — |
| P213 (No. 198) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| — | — | — | — | — | 2.88 |
Uses
Applications
Where Ca4Mg4Zn4 is used.
Materials science researchAlloy development studies
Reference
Frequently Asked Questions
Common questions about Ca4Mg4Zn4, answered from cross-validated data.
What is Ca4Mg4Zn4?
This intermetallic compound is composed of calcium, magnesium, and zinc. It is primarily studied in materials science research for its structural properties and potential role in alloy development.
More questions
What is Ca4Mg4Zn4 used for?
Ca4Mg4Zn4 is used in materials science research and alloy development studies.
What is the band gap of Ca4Mg4Zn4?
Ca4Mg4Zn4 is computed to be metallic (no band gap) in the reported DFT structures.
Is Ca4Mg4Zn4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ca4Mg4Zn4 thermodynamically stable?
Ca4Mg4Zn4 has a lowest energy above hull of 0.031 eV/atom (metastable).
What is the crystal structure of Ca4Mg4Zn4?
The lowest-energy reported polymorph of Ca4Mg4Zn4 is orthorhombic symmetry, space group Amm2 (No. 38).
What is the density of Ca4Mg4Zn4?
The computed density of the ground-state structure of Ca4Mg4Zn4 is 2.98 g/cm³.
How many polymorphs of Ca4Mg4Zn4 are known?
63 structures of Ca4Mg4Zn4 are reported across 4 databases, spanning 14 distinct space groups.
What elements does Ca4Mg4Zn4 contain?
Ca4Mg4Zn4 contains Ca, Mg, and Zn (3 elements).
Where does the data for Ca4Mg4Zn4 come from?
Ca4Mg4Zn4 data is cross-referenced from materials_project, aflow, omat24, nomad.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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