CaTe
calcium telluride
Calcium telluride is a stable semiconducting binary compound formed from calcium and tellurium.
About calcium telluride
Calcium telluride is a binary inorganic compound composed of calcium and tellurium. As a thermodynamically stable material situated on the convex hull, it exhibits robust structural integrity that makes it a subject of significant interest in solid-state chemistry.
Characterized as a semiconductor, this material has been extensively documented across multiple crystallographic databases. Its electronic properties and structural versatility position it as a foundational candidate for fundamental research into chalcogenide-based systems.
Key Properties
Cross-validated computational properties for calcium telluride, aggregated across 6 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 CaTe. 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 CaTe, 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. |
|---|---|---|---|---|---|
| — | — | 1.64 | 0.0000 | -1.661 | — |
| Fm-3m (No. 225) | cubic | 1.56 | 0.0000 | -1.783 | — |
| Fm-3m (No. 225) | cubic | 1.55 | 0.0000 | -18.145 | 4.27 |
| — | — | 1.65 | 0.0004 | -1.660 | — |
| Fm-3m (No. 225) | cubic | 1.56 | 0.0130 | -1.770 | — |
| P63/mmc (No. 194) | hexagonal | 1.63 | 0.0344 | -18.111 | 4.22 |
| — | — | 1.69 | 0.0347 | -1.626 | — |
| P63/mmc (No. 194) | hexagonal | 1.66 | 0.0512 | -1.732 | — |
| P63/mmc (No. 194) | hexagonal | 1.66 | 0.0512 | -1.732 | — |
| — | — | 2.01 | 0.1175 | -1.543 | — |
| — | — | 1.86 | 0.1536 | -1.507 | — |
| — | — | 3.13 | 0.2475 | -1.413 | — |
Applications
Where calcium telluride is used.
Frequently Asked Questions
Common questions about calcium telluride, answered from cross-validated data.
What is CaTe?
Calcium telluride is a stable semiconducting binary compound formed from calcium and tellurium.
What is CaTe used for?
What is the band gap of CaTe?
Is CaTe a metal, semiconductor, or insulator?
Is CaTe thermodynamically stable?
What is the crystal structure of CaTe?
How many polymorphs of CaTe are known?
What elements does CaTe contain?
Where does the data for CaTe come from?
How It Compares
As a distinct binary chalcogenide, calcium telluride serves as a representative example of stable alkaline-earth tellurides. It provides a baseline for understanding the structural and electronic trends within this chemical family, offering a predictable framework for researchers investigating the interplay between calcium and heavy group sixteen elements.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CaTe in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →