CaTeO4
CaTeO4 is a stable, semiconducting ternary oxide composed of calcium, tellurium, and oxygen.
About CaTeO4
CaTeO4 is a thermodynamically stable compound within the tellurate family, characterized by its semiconducting electronic nature. Its position on the convex hull indicates a robust structural integrity that makes it a significant subject for solid-state research.
Because of its well-defined structural profile and multiple reported configurations across databases, this material is of interest for exploring complex oxide chemistry. Its stability suggests potential utility in specialized electronic or optical applications where reliable material performance is required.
Key Properties
Cross-validated computational properties for CaTeO4, 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 CaTeO4. 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 CaTeO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.50 | 0.0000 | -2.092 | — |
| Pbcn (No. 60) | orthorhombic | 2.33 | 0.0000 | -1.936 | — |
| Pbcn (No. 60) | orthorhombic | 2.27 | 0.0000 | -6.427 | 4.63 |
| — | — | 2.20 | 0.0732 | -2.019 | — |
| — | — | 2.19 | 0.0763 | -2.016 | — |
| — | — | 2.45 | 0.1441 | -1.948 | — |
| — | — | 2.18 | 0.1645 | -1.928 | — |
| — | — | 2.23 | 0.1814 | -1.911 | — |
| — | — | 2.51 | 0.1846 | -1.908 | — |
| Pna21 (No. 33) | orthorhombic | 2.23 | 0.2181 | -6.208 | 3.67 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.80 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 4.46 |
Applications
Where CaTeO4 is used.
Frequently Asked Questions
Common questions about CaTeO4, answered from cross-validated data.
What is CaTeO4?
CaTeO4 is a stable, semiconducting ternary oxide composed of calcium, tellurium, and oxygen.
What is CaTeO4 used for?
What is the band gap of CaTeO4?
Is CaTeO4 a metal, semiconductor, or insulator?
Is CaTeO4 thermodynamically stable?
What is the crystal structure of CaTeO4?
What is the density of CaTeO4?
How many polymorphs of CaTeO4 are known?
What elements does CaTeO4 contain?
Where does the data for CaTeO4 come from?
How It Compares
As a stable tellurate, CaTeO4 serves as a foundational example of how calcium and tellurium-oxygen frameworks can organize into diverse structural arrangements. It represents a key reference point for studying the electronic behavior of ternary oxides in this chemical space.
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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