C4Zr4
This compound is a zirconium carbide material characterized by its high hardness and structural stability. It is primarily utilized in industrial settings where extreme durability and resistance to harsh environments are required.
Overview
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.
0.48 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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
22
5 databases, 6 space groups
Crystallography
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 |
| No. 0 | unknown | — | — | — | 1.65 |
| No. 0 | unknown | — | — | — | 1.67 |
| No. 0 | unknown | — | — | — | 1.62 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Uses
Applications
Where C4Zr4 is used.
Abrasive materialsCutting toolsRefractory coatingsHigh-temperature structural components
Reference
Frequently Asked Questions
Common questions about C4Zr4, answered from cross-validated data.
What is C4Zr4?
This compound is a zirconium carbide material characterized by its high hardness and structural stability. It is primarily utilized in industrial settings where extreme durability and resistance to harsh environments are required.
More questions
What is C4Zr4 used for?
C4Zr4 is used in abrasive materials, cutting tools, refractory coatings, and high-temperature structural components.
What is the band gap of C4Zr4?
C4Zr4 has a DFT-computed band gap of 0.48 eV across 22 reported structures.
Is C4Zr4 a metal, semiconductor, or insulator?
With a band gap up to 0.48 eV it is a semiconductor.
Is C4Zr4 thermodynamically stable?
Yes — C4Zr4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of C4Zr4?
The lowest-energy reported polymorph of C4Zr4 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of C4Zr4?
The computed density of the ground-state structure of C4Zr4 is 6.55 g/cm³.
How many polymorphs of C4Zr4 are known?
22 structures of C4Zr4 are reported across 5 databases, spanning 6 distinct space groups.
What elements does C4Zr4 contain?
C4Zr4 contains C and Zr (2 elements).
Where does the data for C4Zr4 come from?
C4Zr4 data is cross-referenced from materials_project, cod, aflow, nomad, omat24.
Explore
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).
- 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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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