TlCO2
TlCO2 is a metastable semiconducting compound containing thallium, carbon, and oxygen that is primarily used in fundamental materials science research.
About TlCO2
TlCO2 is a complex inorganic compound composed of thallium, carbon, and oxygen. As a metastable material, it represents a unique structural configuration that is of significant interest for fundamental solid-state research and materials discovery. Its semiconducting electronic character suggests potential for specialized electronic applications where specific charge transport properties are required. The existence of multiple reported structural phases across databases highlights its versatility and the ongoing scientific interest in its crystalline arrangements. This compound serves as a valuable subject for investigating the interplay between heavy metal cations and oxyanions in non-equilibrium states.
Key Properties
Cross-validated computational properties for TlCO2, 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.
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 TlCO2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| — | — | 2.65 | 0.0192 | -1.262 | — |
| P21/c (No. 14) | monoclinic | 2.76 | 0.0273 | -1.119 | — |
| P21/c (No. 14) | monoclinic | 2.88 | 0.0425 | -6.783 | 5.89 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.49 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.42 |
| Cm (No. 8) | monoclinic | — | — | — | 6.14 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.78 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.16 |
| P-6m2 (No. 187) | hexagonal | — | — | — | 3.81 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.95 |
| P21/m (No. 11) | monoclinic | — | — | — | 8.84 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.89 |
Applications
Where TlCO2 is used.
Frequently Asked Questions
Common questions about TlCO2, answered from cross-validated data.
What is TlCO2?
TlCO2 is a metastable semiconducting compound containing thallium, carbon, and oxygen that is primarily used in fundamental materials science research.
What is TlCO2 used for?
What is the band gap of TlCO2?
Is TlCO2 a metal, semiconductor, or insulator?
Is TlCO2 thermodynamically stable?
What is the crystal structure of TlCO2?
How many polymorphs of TlCO2 are known?
What elements does TlCO2 contain?
Where does the data for TlCO2 come from?
How It Compares
As a unique inorganic compound, TlCO2 occupies a distinct position in materials science research. While many related thallium-based oxides or carbonates are studied for their high-temperature superconductivity or optical properties, TlCO2 is primarily examined for its metastable nature and semiconducting behavior, providing a benchmark for understanding the stability limits of thallium-carbon-oxygen systems.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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