C4Zr4
C4Zr4 is a thermodynamically stable, semiconducting ultra-high-temperature ceramic used in advanced materials research.
About C4Zr4
C4Zr4 is a structurally distinct member of the ultra-high-temperature ceramic family, characterized by its robust thermodynamic stability on the convex hull. As a semiconducting compound, it offers unique electronic properties that differentiate it from the more metallic-like carbides commonly found in this class.
This material is of significant interest for high-performance engineering applications where thermal resilience is paramount. Its presence across multiple structural databases highlights its importance as a subject of fundamental materials science research into refractory compounds.
Key Properties
Cross-validated computational properties for C4Zr4, aggregated across 5 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 C4Zr4, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -17.362 | 6.55 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1685 | -17.194 | 6.51 |
| F-43m (No. 216) | cubic | 0.48 | 0.6133 | -16.749 | 5.15 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.2194 | -16.143 | 6.78 |
| Fm-3m (No. 225) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.62 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| — | — | — | — | — | 6.27 |
| No. 0 | unknown | — | — | — | 1.67 |
Applications
Where C4Zr4 is used.
Frequently Asked Questions
Common questions about C4Zr4, answered from cross-validated data.
What is C4Zr4?
C4Zr4 is a thermodynamically stable, semiconducting ultra-high-temperature ceramic used in advanced materials research.
What is C4Zr4 used for?
What is the band gap of C4Zr4?
Is C4Zr4 a metal, semiconductor, or insulator?
Is C4Zr4 thermodynamically stable?
What is the crystal structure of C4Zr4?
What is the density of C4Zr4?
How many polymorphs of C4Zr4 are known?
What elements does C4Zr4 contain?
Where does the data for C4Zr4 come from?
How It Compares
Within the ultra-high-temperature ceramics class.
While standard carbides like ZrC are well-known for their metallic character and extreme hardness, C4Zr4 represents a more complex structural arrangement within the zirconium-carbon system. It occupies a specialized niche compared to simpler binary phases like CZr or the nitride-based ceramics such as HfN2, providing researchers with a more nuanced electronic profile for potential specialized applications.
Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- 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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