TcBr3O
TcBr3O has a DFT band gap of Metallic / not reported across 1 reported structure in 1 space group; its reference structure is monoclinic (P21/c (No. 14)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for TcBr3O, aggregated across 1 database.
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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TcBr3O. Tight agreement means computed properties can be trusted without re-running calculations.
No independent DFT source reports a hull energy for TcBr3O yet, so cross-source agreement can't be assessed.
Reported Structures
Lowest-energy structures reported for TcBr3O, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | — | — | — | 4.41 |
Frequently Asked Questions
Common questions about TcBr3O, answered from cross-validated data.
What is the band gap of TcBr3O?
The reported DFT structures of TcBr3O show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
Is TcBr3O a metal, semiconductor, or insulator?
What is the crystal structure of TcBr3O?
What is the density of TcBr3O?
What elements does TcBr3O contain?
Where does the data for TcBr3O come from?
Related Research
Data sources & attribution
- gnome — Data from Google DeepMind's GNoME (github.com/google-deepmind/materials_discovery). Cite: Merchant et al., Nature 624, 80-85 (2023). (CC-BY-NC-4.0)
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