Ca2Tl2O5
This compound is a mixed-metal oxide containing calcium and thallium. It is primarily studied in the context of solid-state chemistry and materials research for its structural properties.
CaOTl
Overview
Key Properties
Cross-validated computational properties for Ca2Tl2O5, 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.
0.82–1.17 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.
0.000 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2Tl2O5, 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 | 0.82 | 0.0003 | -5.812 | 7.40 |
| Cmc21 (No. 36) | orthorhombic | 1.17 | 0.0010 | -5.811 | 7.40 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 7.16 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 7.57 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 7.40 |
Uses
Applications
Where Ca2Tl2O5 is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about Ca2Tl2O5, answered from cross-validated data.
What is Ca2Tl2O5?
This compound is a mixed-metal oxide containing calcium and thallium. It is primarily studied in the context of solid-state chemistry and materials research for its structural properties.
More questions
What is Ca2Tl2O5 used for?
Ca2Tl2O5 is used in solid-state chemistry research and materials science exploration.
What is the band gap of Ca2Tl2O5?
Ca2Tl2O5 has a DFT-computed band gap of 0.82–1.17 eV across 6 reported structures.
Is Ca2Tl2O5 a metal, semiconductor, or insulator?
With a band gap up to 1.17 eV it is a semiconductor.
Is Ca2Tl2O5 thermodynamically stable?
Yes — Ca2Tl2O5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2Tl2O5?
The lowest-energy reported polymorph of Ca2Tl2O5 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Ca2Tl2O5?
The computed density of the ground-state structure of Ca2Tl2O5 is 7.40 g/cm³.
How many polymorphs of Ca2Tl2O5 are known?
6 structures of Ca2Tl2O5 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Ca2Tl2O5 contain?
Ca2Tl2O5 contains Ca, O, and Tl (3 elements).
Where does the data for Ca2Tl2O5 come from?
Ca2Tl2O5 data is cross-referenced from materials_project, mpaloe, jarvis.
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).
Analyze Ca2Tl2O5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →