TcB
Technetium monoboride is a synthetic inorganic compound composed of technetium and boron. It is primarily studied in the context of materials science for its structural properties and potential behavior as a hard material.
BTc
Overview
Key Properties
Cross-validated computational properties for TcB, 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.
1.38 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.
0.103 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
140
3 databases, 28 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TcB, 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 | 0.1027 | -16.969 | 8.54 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1627 | -16.909 | 8.49 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2634 | -16.808 | 8.57 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3774 | -16.694 | 8.45 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5208 | -16.551 | 8.85 |
| F-43m (No. 216) | cubic | 0.00 | 1.1057 | -15.966 | 6.81 |
| P63mc (No. 186) | hexagonal | 1.38 | 4.5178 | -12.554 | 0.12 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 8.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.86 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.19 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 8.54 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 8.95 |
Uses
Applications
Where TcB is used.
Materials science researchSolid-state physics studies
Reference
Frequently Asked Questions
Common questions about TcB, answered from cross-validated data.
What is TcB?
Technetium monoboride is a synthetic inorganic compound composed of technetium and boron. It is primarily studied in the context of materials science for its structural properties and potential behavior as a hard material.
More questions
What is TcB used for?
TcB is used in materials science research and solid-state physics studies.
What is the band gap of TcB?
TcB has a DFT-computed band gap of 1.38 eV across 140 reported structures.
Is TcB a metal, semiconductor, or insulator?
With a band gap up to 1.38 eV it is a semiconductor.
Is TcB thermodynamically stable?
TcB has a lowest energy above hull of 0.103 eV/atom (above hull).
What is the crystal structure of TcB?
The lowest-energy reported polymorph of TcB is hexagonal symmetry, space group P-6m2 (No. 187).
What is the density of TcB?
The computed density of the ground-state structure of TcB is 8.54 g/cm³.
How many polymorphs of TcB are known?
140 structures of TcB are reported across 3 databases, spanning 28 distinct space groups.
What elements does TcB contain?
TcB contains B and Tc (2 elements).
Where does the data for TcB come from?
TcB data is cross-referenced from materials_project, mpaloe.
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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