Ca3TeO6
tricalcium tellurate
This compound is a complex oxide containing calcium and tellurium. It is primarily studied for its structural properties and potential utility in advanced materials science research.
CaOTe
Overview
Key Properties
Cross-validated computational properties for Ca3TeO6, 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.
3.26 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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3TeO6, 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 | 3.26 | 0.0000 | -6.697 | 4.39 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.25 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.51 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.37 |
Uses
Applications
Where Ca3TeO6 is used.
solid-state researchmaterials science developmentceramic precursor studies
Reference
Frequently Asked Questions
Common questions about Ca3TeO6, answered from cross-validated data.
What is Ca3TeO6?
This compound is a complex oxide containing calcium and tellurium. It is primarily studied for its structural properties and potential utility in advanced materials science research.
More questions
What is Ca3TeO6 used for?
Ca3TeO6 is used in solid-state research, materials science development, and ceramic precursor studies.
What is the band gap of Ca3TeO6?
Ca3TeO6 has a DFT-computed band gap of 3.26 eV across 5 reported structures.
Is Ca3TeO6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.26 eV it is an insulator / wide-band-gap material.
Is Ca3TeO6 thermodynamically stable?
Yes — Ca3TeO6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca3TeO6?
The lowest-energy reported polymorph of Ca3TeO6 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Ca3TeO6?
The computed density of the ground-state structure of Ca3TeO6 is 4.39 g/cm³.
How many polymorphs of Ca3TeO6 are known?
5 structures of Ca3TeO6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca3TeO6 contain?
Ca3TeO6 contains Ca, O, and Te (3 elements).
Where does the data for Ca3TeO6 come from?
Ca3TeO6 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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