ZrFeSe
ZrFeSe is a semimetallic ternary iron-chalcogenide compound that exists in a metastable state with multiple structural variations.
About ZrFeSe
ZrFeSe is a complex ternary compound categorized within the iron-based materials class. Characterized by a near-zero-gap electronic structure, it functions as a semimetallic material that bridges the gap between metallic conductors and insulating phases, making it an intriguing subject for fundamental condensed matter research. Due to its position above the thermodynamic stability hull, this compound is considered metastable under ambient conditions. Its existence across multiple structural configurations highlights the structural flexibility inherent in iron-chalcogenide systems, providing researchers with a unique platform to investigate phase stability and electronic transitions.
Key Properties
Cross-validated computational properties for ZrFeSe, 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.
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.
Reported Structures
Lowest-energy structures reported for ZrFeSe, 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 | 0.09 | 0.3633 | -7.529 | 7.50 |
| F-43m (No. 216) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.53 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.66 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.23 |
| No. 0 | unknown | — | — | — | 5.00 |
Applications
Where ZrFeSe is used.
Frequently Asked Questions
Common questions about ZrFeSe, answered from cross-validated data.
What is ZrFeSe?
ZrFeSe is a semimetallic ternary iron-chalcogenide compound that exists in a metastable state with multiple structural variations.
What is ZrFeSe used for?
What is the band gap of ZrFeSe?
Is ZrFeSe a metal, semiconductor, or insulator?
Is ZrFeSe thermodynamically stable?
What is the crystal structure of ZrFeSe?
What is the density of ZrFeSe?
How many polymorphs of ZrFeSe are known?
What elements does ZrFeSe contain?
Where does the data for ZrFeSe come from?
How It Compares
Within the iron-based superconductors class.
Unlike the highly stable and widely utilized FeSe, which serves as a foundational superconductor in this class, ZrFeSe occupies a more precarious thermodynamic position. While siblings like FeSe2 and FeTe2 exhibit well-defined stoichiometric stability, ZrFeSe represents a more challenging synthetic target that requires careful control of growth conditions to access its diverse structural motifs.
Related Compounds
Other Iron-Based Superconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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