TaB
TaB has a DFT band gap of Metallic / not reported across 368 reported structures in 38 space groups; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TaB, 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.
368
4 databases, 38 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TaB, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -28.833 | 14.14 |
| P21/m (No. 11) | Monoclinic | — | — | — | 10.08 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 9.54 |
| P-1 (No. 2) | Triclinic | — | — | — | 10.78 |
| C2 (No. 5) | Monoclinic | — | — | — | 11.07 |
| P63mc (No. 186) | Hexagonal | — | — | — | 12.77 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.69 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 10.70 |
| P21/m (No. 11) | Monoclinic | — | — | — | 13.04 |
| C2/m (No. 12) | Monoclinic | — | — | — | 15.30 |
| C2 (No. 5) | Monoclinic | — | — | — | 13.25 |
| P1 (No. 1) | Triclinic | — | — | — | 5.68 |
Reference
Frequently Asked Questions
Common questions about TaB, answered from cross-validated data.
What is the band gap of TaB?
TaB is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is TaB a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is TaB thermodynamically stable?
Yes — TaB sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TaB?
The lowest-energy reported polymorph of TaB is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of TaB?
The computed density of the ground-state structure of TaB is 14.14 g/cm³.
How many polymorphs of TaB are known?
368 structures of TaB are reported across 4 databases, spanning 38 distinct space groups.
What elements does TaB contain?
TaB contains B and Ta (2 elements).
Where does the data for TaB come from?
TaB 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.
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