C4Ta4
C4Ta4 has a DFT band gap of Metallic / not reported across 22 reported structures in 7 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for C4Ta4, 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.
Metallic / not reported
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, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C4Ta4, 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 | -29.929 | 14.37 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.4125 | -29.517 | 13.74 |
| F-43m (No. 216) | cubic | 0.00 | 0.5183 | -29.411 | 11.31 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.0326 | -28.896 | 14.64 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 7.75 |
| — | — | — | — | — | 11.60 |
| P63/mmc (No. 194) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about C4Ta4, answered from cross-validated data.
What is the band gap of C4Ta4?
C4Ta4 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is C4Ta4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is C4Ta4 thermodynamically stable?
Yes — C4Ta4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of C4Ta4?
The lowest-energy reported polymorph of C4Ta4 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of C4Ta4?
The computed density of the ground-state structure of C4Ta4 is 14.37 g/cm³.
How many polymorphs of C4Ta4 are known?
22 structures of C4Ta4 are reported across 5 databases, spanning 7 distinct space groups.
What elements does C4Ta4 contain?
C4Ta4 contains C and Ta (2 elements).
Where does the data for C4Ta4 come from?
C4Ta4 data is cross-referenced from materials_project, nomad, aflow, cod, 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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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