Ca3TeO6
Ca3TeO6 is a thermodynamically stable, insulating oxide compound containing calcium, tellurium, and oxygen.
About Ca3TeO6
Ca3TeO6 is a complex oxide composed of calcium, tellurium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material functions as a wide-band-gap insulator, making it an interesting candidate for electronic and optical applications where insulating properties are paramount. Its existence across multiple reported structures highlights its versatility and the interest it garners within materials science research.
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.
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 Ca3TeO6. 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 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. |
|---|---|---|---|---|---|
| — | — | 3.69 | 0.0000 | -2.662 | — |
| P21/c (No. 14) | monoclinic | 3.47 | 0.0000 | -2.614 | — |
| P21/c (No. 14) | monoclinic | 3.26 | 0.0000 | -6.697 | 4.39 |
| — | — | 2.78 | 0.3546 | -2.307 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.37 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.51 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.25 |
Applications
Where Ca3TeO6 is used.
Frequently Asked Questions
Common questions about Ca3TeO6, answered from cross-validated data.
What is Ca3TeO6?
Ca3TeO6 is a thermodynamically stable, insulating oxide compound containing calcium, tellurium, and oxygen.
What is Ca3TeO6 used for?
What is the band gap of Ca3TeO6?
Is Ca3TeO6 a metal, semiconductor, or insulator?
Is Ca3TeO6 thermodynamically stable?
What is the crystal structure of Ca3TeO6?
How many polymorphs of Ca3TeO6 are known?
What elements does Ca3TeO6 contain?
Where does the data for Ca3TeO6 come from?
How It Compares
As a distinct oxide within its chemical family, Ca3TeO6 serves as a stable reference point for calcium-tellurium-oxygen systems. Its position on the convex hull ensures it remains a primary focus for researchers investigating stable insulating oxides with complex coordination environments.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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