Ca1Se2Zn1
Ca1Se2Zn1 is a semiconducting ternary compound consisting of calcium, selenium, and zinc that exhibits significant structural diversity.
About Ca1Se2Zn1
Ca1Se2Zn1 is a complex ternary compound composed of calcium, selenium, and zinc. As a semiconducting material, it represents a specialized arrangement of these elements that has been documented across numerous structural configurations in computational databases.
While the compound is currently identified as being above the thermodynamic hull, its structural diversity suggests a complex energy landscape. It serves as an intriguing subject for researchers investigating the interplay between alkaline earth metals and chalcogenides in electronic materials.
Key Properties
Cross-validated computational properties for Ca1Se2Zn1, aggregated across 2 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Ca1Se2Zn1, 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. |
|---|---|---|---|---|---|
| P-4m2 (No. 115) | tetragonal | 1.52 | 0.2035 | -3.966 | 3.82 |
| Pm (No. 6) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ca1Se2Zn1, answered from cross-validated data.
What is Ca1Se2Zn1?
Ca1Se2Zn1 is a semiconducting ternary compound consisting of calcium, selenium, and zinc that exhibits significant structural diversity.
What is the band gap of Ca1Se2Zn1?
Is Ca1Se2Zn1 a metal, semiconductor, or insulator?
Is Ca1Se2Zn1 thermodynamically stable?
What is the crystal structure of Ca1Se2Zn1?
What is the density of Ca1Se2Zn1?
How many polymorphs of Ca1Se2Zn1 are known?
What elements does Ca1Se2Zn1 contain?
Where does the data for Ca1Se2Zn1 come from?
How It Compares
As a unique ternary phase, Ca1Se2Zn1 occupies a distinct niche in materials research, representing a complex combination of elements that does not currently have widely characterized structural siblings in the same class.
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).
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