TiFeSe
TiFeSe is a semiconducting iron-based ternary compound that exists as a metastable phase within the iron-chalcogenide materials family.
About TiFeSe
TiFeSe is a ternary iron-based compound that occupies a distinct position within the broader family of iron-chalcogenide materials. Characterized by its semiconducting electronic nature, it serves as an intriguing subject for structural analysis within the iron-based superconductor class.
Despite its status as a metastable phase residing above the thermodynamic hull, TiFeSe is notable for its structural diversity, with multiple reported configurations across materials databases. This complexity makes it a valuable case study for understanding phase stability and structural evolution in iron-based systems.
Key Properties
Cross-validated computational properties for TiFeSe, 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.
Reported Structures
Lowest-energy structures reported for TiFeSe, 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 | 0.86 | 0.1960 | -7.361 | 6.84 |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | Cubic | — | — | — | 7.22 |
| F-43m (No. 216) | Cubic | — | — | — | 6.84 |
| F-43m (No. 216) | Cubic | — | — | — | 7.00 |
Frequently Asked Questions
Common questions about TiFeSe, answered from cross-validated data.
What is TiFeSe?
TiFeSe is a semiconducting iron-based ternary compound that exists as a metastable phase within the iron-chalcogenide materials family.
What is the band gap of TiFeSe?
Is TiFeSe a metal, semiconductor, or insulator?
Is TiFeSe thermodynamically stable?
What is the crystal structure of TiFeSe?
What is the density of TiFeSe?
How many polymorphs of TiFeSe are known?
What elements does TiFeSe contain?
Where does the data for TiFeSe come from?
How It Compares
Within the iron-based superconductors class.
Unlike the highly studied and stable FeSe, which is a cornerstone of iron-based superconductivity research, TiFeSe is a less common phase that lacks the established superconducting properties of its siblings like FeSe or FeTe2, primarily due to its metastable nature and semiconducting behavior.
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.
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