TaC
TaC has a DFT band gap of Metallic / not reported across 405 reported structures in 43 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TaC, 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.
405
4 databases, 43 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TaC, 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 |
| C2/m (No. 12) | Monoclinic | — | — | — | 12.55 |
| C2/m (No. 12) | Monoclinic | — | — | — | 13.46 |
| Cm (No. 8) | Monoclinic | — | — | — | 16.11 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 9.74 |
| I41md (No. 109) | Tetragonal | — | — | — | 13.41 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.43 |
| P-1 (No. 2) | Triclinic | — | — | — | 10.26 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 10.94 |
Reference
Frequently Asked Questions
Common questions about TaC, answered from cross-validated data.
What is the band gap of TaC?
TaC is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is TaC a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is TaC thermodynamically stable?
Yes — TaC sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TaC?
The lowest-energy reported polymorph of TaC is cubic symmetry, space group Fm-3m (No. 225).
What is the density of TaC?
The computed density of the ground-state structure of TaC is 14.37 g/cm³.
How many polymorphs of TaC are known?
405 structures of TaC are reported across 4 databases, spanning 43 distinct space groups.
What elements does TaC contain?
TaC contains C and Ta (2 elements).
Where does the data for TaC come from?
TaC data is cross-referenced from materials_project, mpaloe.
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).
- mpaloe — Data from mpaloe.
Analyze TaC in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →