C4W4
C4W4 has a DFT band gap of Metallic / not reported across 101 reported structures in 7 space groups; its lowest-energy polymorph is hexagonal (P-6m2 (No. 187)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for C4W4, 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.
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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
101
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C4W4, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -30.811 | 15.55 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.4477 | -30.363 | 15.42 |
| F-43m (No. 216) | cubic | 0.00 | 0.6729 | -30.138 | 12.45 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.8990 | -29.912 | 15.92 |
| No. 0 | unknown | — | — | — | 15.92 |
| No. 0 | unknown | — | — | — | 15.77 |
| No. 0 | unknown | — | — | — | 15.84 |
| No. 0 | unknown | — | — | — | 15.93 |
| No. 0 | unknown | — | — | — | 15.73 |
| No. 0 | unknown | — | — | — | 15.78 |
| No. 0 | unknown | — | — | — | 15.74 |
| No. 0 | unknown | — | — | — | 15.81 |
Reference
Frequently Asked Questions
Common questions about C4W4, answered from cross-validated data.
What is the band gap of C4W4?
C4W4 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is C4W4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is C4W4 thermodynamically stable?
Yes — C4W4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of C4W4?
The lowest-energy reported polymorph of C4W4 is hexagonal symmetry, space group P-6m2 (No. 187).
What is the density of C4W4?
The computed density of the ground-state structure of C4W4 is 15.55 g/cm³.
How many polymorphs of C4W4 are known?
101 structures of C4W4 are reported across 4 databases, spanning 7 distinct space groups.
What elements does C4W4 contain?
C4W4 contains C and W (2 elements).
Where does the data for C4W4 come from?
C4W4 data is cross-referenced from materials_project, cod.
Explore
Related Compounds
Other Carbide Hard Materials 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).
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