C3Zr3
C3Zr3 has a DFT band gap of 0.48 eV across 18 reported structures in 9 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for C3Zr3, aggregated across 3 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
3 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C3Zr3, 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 |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.65 |
| P-62m (No. 189) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about C3Zr3, answered from cross-validated data.
What is the band gap of C3Zr3?
C3Zr3 has a DFT-computed band gap of 0.48 eV across 18 reported structures.
More questions
Is C3Zr3 a metal, semiconductor, or insulator?
With a band gap up to 0.48 eV it is a semiconductor.
Is C3Zr3 thermodynamically stable?
Yes — C3Zr3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of C3Zr3?
The lowest-energy reported polymorph of C3Zr3 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of C3Zr3?
The computed density of the ground-state structure of C3Zr3 is 6.55 g/cm³.
How many polymorphs of C3Zr3 are known?
18 structures of C3Zr3 are reported across 3 databases, spanning 9 distinct space groups.
What elements does C3Zr3 contain?
C3Zr3 contains C and Zr (2 elements).
Where does the data for C3Zr3 come from?
C3Zr3 data is cross-referenced from materials_project, aflow, cod.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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