Tc4
This is a theoretical or highly specialized technetium cluster compound. It is primarily studied in fundamental research settings to understand the bonding properties and structural characteristics of transition metal clusters.
Tc
Overview
Key Properties
Cross-validated computational properties for Tc4, 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
65
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Tc4, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -25.965 | 11.42 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0041 | -25.961 | 11.42 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0734 | -25.891 | 11.36 |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
| — | — | — | — | — | 11.10 |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
Uses
Applications
Where Tc4 is used.
Fundamental materials researchComputational chemistry modeling
Reference
Frequently Asked Questions
Common questions about Tc4, answered from cross-validated data.
What is Tc4?
This is a theoretical or highly specialized technetium cluster compound. It is primarily studied in fundamental research settings to understand the bonding properties and structural characteristics of transition metal clusters.
More questions
What is Tc4 used for?
Tc4 is used in fundamental materials research and computational chemistry modeling.
What is the band gap of Tc4?
Tc4 is computed to be metallic (no band gap) in the reported DFT structures.
Is Tc4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Tc4 thermodynamically stable?
Yes — Tc4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Tc4?
The lowest-energy reported polymorph of Tc4 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Tc4?
The computed density of the ground-state structure of Tc4 is 11.42 g/cm³.
How many polymorphs of Tc4 are known?
65 structures of Tc4 are reported across 4 databases, spanning 3 distinct space groups.
What elements does Tc4 contain?
Tc4 contains Tc (1 element).
Where does the data for Tc4 come from?
Tc4 data is cross-referenced from materials_project, aflow, omat24, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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