TlCO2
Thallium formate is a chemical compound containing thallium, carbon, and oxygen. It is primarily utilized in specialized laboratory settings for density separation processes due to its ability to form heavy aqueous solutions.
COTl
Overview
Key Properties
Cross-validated computational properties for TlCO2, 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.
2.89 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.
0.042 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
4 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TlCO2, 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 | 2.89 | 0.0425 | -6.783 | 5.89 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 3.81 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.66 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.14 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.42 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.78 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.84 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.16 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.89 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.95 |
| No. 0 | unknown | — | — | — | 1.62 |
Uses
Applications
Where TlCO2 is used.
Mineral separationDensity gradient centrifugationGeological research
Reference
Frequently Asked Questions
Common questions about TlCO2, answered from cross-validated data.
What is TlCO2?
Thallium formate is a chemical compound containing thallium, carbon, and oxygen. It is primarily utilized in specialized laboratory settings for density separation processes due to its ability to form heavy aqueous solutions.
More questions
What is TlCO2 used for?
TlCO2 is used in mineral separation, density gradient centrifugation, and geological research.
What is the band gap of TlCO2?
TlCO2 has a DFT-computed band gap of 2.89 eV across 12 reported structures.
Is TlCO2 a metal, semiconductor, or insulator?
With a band gap up to 2.89 eV it is a semiconductor.
Is TlCO2 thermodynamically stable?
TlCO2 has a lowest energy above hull of 0.042 eV/atom (metastable).
What is the crystal structure of TlCO2?
The lowest-energy reported polymorph of TlCO2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of TlCO2?
The computed density of the ground-state structure of TlCO2 is 5.89 g/cm³.
How many polymorphs of TlCO2 are known?
12 structures of TlCO2 are reported across 4 databases, spanning 5 distinct space groups.
What elements does TlCO2 contain?
TlCO2 contains C, O, and Tl (3 elements).
Where does the data for TlCO2 come from?
TlCO2 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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