CaTeO3
calcium tellurite · calcium tellurite(IV)
Calcium tellurite is an inorganic chemical compound composed of calcium, tellurium, and oxygen. It is primarily utilized in specialized research settings and as a precursor for the synthesis of advanced tellurium-based materials.
CaOTe
Overview
Key Properties
Cross-validated computational properties for calcium tellurite, 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.
2.90–3.52 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.
23
4 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaTeO3, 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. |
|---|---|---|---|---|---|
| P41 (No. 76) | tetragonal | 2.90 | 0.0000 | -6.410 | 4.41 |
| P43 (No. 78) | tetragonal | 2.94 | 0.0028 | -6.407 | 4.25 |
| P-1 (No. 2) | triclinic | 2.96 | 0.0115 | -6.398 | 4.17 |
| P21/c (No. 14) | monoclinic | 3.30 | 0.0132 | -6.396 | 4.02 |
| P1 (No. 1) | triclinic | 3.15 | 0.0135 | -6.396 | 4.05 |
| P-1 (No. 2) | triclinic | 3.11 | 0.0155 | -6.394 | 4.02 |
| P21 (No. 4) | monoclinic | 3.30 | 0.0158 | -6.394 | 4.19 |
| Pca21 (No. 29) | orthorhombic | 3.52 | 0.0271 | -6.383 | 3.85 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.96 |
| No. 0 | unknown | — | — | — | 4.24 |
| No. 0 | unknown | — | — | — | 1.10 |
| Pca21 (No. 29) | orthorhombic | — | — | — | 1.00 |
Uses
Applications
Where calcium tellurite is used.
materials science researchprecursor for ceramic synthesissolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about calcium tellurite, answered from cross-validated data.
What is CaTeO3?
Calcium tellurite is an inorganic chemical compound composed of calcium, tellurium, and oxygen. It is primarily utilized in specialized research settings and as a precursor for the synthesis of advanced tellurium-based materials.
More questions
What is CaTeO3 used for?
calcium tellurite (CaTeO3) is used in materials science research, precursor for ceramic synthesis, and solid-state chemistry studies.
What is the band gap of CaTeO3?
calcium tellurite (CaTeO3) has a DFT-computed band gap of 2.90–3.52 eV across 23 reported structures.
Is CaTeO3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.52 eV it is an insulator / wide-band-gap material.
Is CaTeO3 thermodynamically stable?
Yes — calcium tellurite (CaTeO3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaTeO3?
The lowest-energy reported polymorph of calcium tellurite (CaTeO3) is tetragonal symmetry, space group P41 (No. 76).
What is the density of CaTeO3?
The computed density of the ground-state structure of calcium tellurite (CaTeO3) is 4.41 g/cm³.
How many polymorphs of CaTeO3 are known?
23 structures of CaTeO3 are reported across 4 databases, spanning 8 distinct space groups.
What elements does CaTeO3 contain?
calcium tellurite (CaTeO3) contains Ca, O, and Te (3 elements).
Where does the data for CaTeO3 come from?
CaTeO3 data is cross-referenced from materials_project, mpaloe, cod, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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