C4Zn2
C4Zn2 is a metastable, semiconducting zinc-carbon compound frequently analyzed in computational materials research.
About C4Zn2
C4Zn2 is a semiconducting compound composed of zinc and carbon. Despite being a subject of significant interest in computational studies, it is characterized as thermodynamically unstable, sitting above the hull in energy landscapes.
Its electronic nature makes it a point of curiosity for researchers investigating metal-carbon frameworks. While it has been identified across multiple structural databases, its metastable nature remains a defining feature of its chemical identity.
Key Properties
Cross-validated computational properties for C4Zn2, 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.
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 C4Zn2, 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. |
|---|---|---|---|---|---|
| Pn-3m (No. 224) | cubic | 2.71 | 1.1257 | -8.476 | 2.21 |
| Cmcm (No. 63) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P42/mnm (No. 136) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Frequently Asked Questions
Common questions about C4Zn2, answered from cross-validated data.
What is C4Zn2?
C4Zn2 is a metastable, semiconducting zinc-carbon compound frequently analyzed in computational materials research.
What is the band gap of C4Zn2?
Is C4Zn2 a metal, semiconductor, or insulator?
Is C4Zn2 thermodynamically stable?
What is the crystal structure of C4Zn2?
What is the density of C4Zn2?
How many polymorphs of C4Zn2 are known?
What elements does C4Zn2 contain?
Where does the data for C4Zn2 come from?
How It Compares
As a unique binary zinc-carbon phase, C4Zn2 serves as a distinct case study in the exploration of metastable semiconducting materials, representing a specialized niche within inorganic chemistry where structural diversity is high but thermodynamic stability is limited.
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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