CaTl2O4
CaTl2O4 is a semimetallic ternary oxide that is theoretically stable enough to be synthesized for experimental investigation.
About CaTl2O4
CaTl2O4 is a complex oxide featuring calcium and thallium. Its electronic character positions it as a semimetallic material, making it an intriguing subject for studies involving narrow-gap or near-zero-gap electronic behavior. The compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis. With multiple reported structures across databases, it remains a notable subject for researchers investigating the interplay between heavy metal cations and oxygen frameworks.
Key Properties
Cross-validated computational properties for CaTl2O4, 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 CaTl2O4. 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 CaTl2O4, 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. |
|---|---|---|---|---|---|
| — | — | 1.03 | 0.0000 | -1.592 | — |
| Cmcm (No. 63) | orthorhombic | 0.12 | 0.0068 | -1.501 | — |
| Cmcm (No. 63) | orthorhombic | 0.04 | 0.0094 | -5.519 | 8.74 |
| — | — | 0.32 | 0.0130 | -1.579 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 8.87 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 8.74 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 8.96 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 8.43 |
Applications
Where CaTl2O4 is used.
Frequently Asked Questions
Common questions about CaTl2O4, answered from cross-validated data.
What is CaTl2O4?
CaTl2O4 is a semimetallic ternary oxide that is theoretically stable enough to be synthesized for experimental investigation.
What is CaTl2O4 used for?
What is the band gap of CaTl2O4?
Is CaTl2O4 a metal, semiconductor, or insulator?
Is CaTl2O4 thermodynamically stable?
What is the crystal structure of CaTl2O4?
How many polymorphs of CaTl2O4 are known?
What elements does CaTl2O4 contain?
Where does the data for CaTl2O4 come from?
How It Compares
As a unique oxide composition, CaTl2O4 occupies a specialized niche within the broader landscape of ternary oxides. Without direct structural siblings, it serves as a distinct case study for how thallium-based oxides can exhibit semimetallic properties, distinguishing it from more common insulating or semiconducting oxide ceramics.
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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