ZrFeTe
ZrFeTe is a metastable, semiconducting ternary compound containing iron, zirconium, and tellurium.
About ZrFeTe
ZrFeTe is a metastable ternary compound belonging to the iron-based material class. It exhibits semiconducting electronic behavior, distinguishing it from many of the metallic or superconducting members typically found within this chemical family. Its structural complexity is evidenced by multiple reported configurations across major materials databases. The compound serves as an intriguing subject for solid-state research, particularly for those investigating the interplay between iron, zirconium, and tellurium. Its metastable nature suggests unique synthesis pathways and potential for tuning electronic properties through structural modification.
Key Properties
Cross-validated computational properties for ZrFeTe, 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 ZrFeTe. 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 ZrFeTe, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.21 | 0.0529 | -0.567 | — |
| — | — | 1.49 | 0.0588 | -0.541 | — |
| F-43m (No. 216) | cubic | 1.13 | 0.0666 | -7.393 | 7.95 |
| — | — | 0.00 | 0.7912 | 0.191 | — |
| — | — | 0.00 | 0.8644 | 0.264 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 1.6003 | 0.980 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.32 |
| Pm (No. 6) | monoclinic | — | — | — | 5.85 |
| Pm (No. 6) | monoclinic | — | — | — | 5.43 |
Applications
Where ZrFeTe is used.
Frequently Asked Questions
Common questions about ZrFeTe, answered from cross-validated data.
What is ZrFeTe?
ZrFeTe is a metastable, semiconducting ternary compound containing iron, zirconium, and tellurium.
What is ZrFeTe used for?
What is the band gap of ZrFeTe?
Is ZrFeTe a metal, semiconductor, or insulator?
Is ZrFeTe thermodynamically stable?
What is the crystal structure of ZrFeTe?
How many polymorphs of ZrFeTe are known?
What elements does ZrFeTe contain?
Where does the data for ZrFeTe come from?
How It Compares
Within the iron-based superconductors class.
Unlike the well-known superconducting FeSe, which is a staple of the iron-chalcogenide class, ZrFeTe is characterized by its semiconducting nature and metastability. While siblings like FeTe2 and FeSe2 focus on different stoichiometry and electronic responses, ZrFeTe occupies a niche position as a complex ternary system that deviates from the binary iron-chalcogenide architectures.
Related Compounds
Other Iron-Based Superconductors in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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