I2Se16Ta4
This compound is a complex chalcogenide material containing tantalum, selenium, and iodine. It is primarily studied by researchers investigating low-dimensional electronic properties and potential quantum phenomena in crystalline solids.
ISeTa
Overview
Key Properties
Cross-validated computational properties for I2Se16Ta4, 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.
0.29 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for I2Se16Ta4, 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. |
|---|---|---|---|---|---|
| F222 (No. 22) | orthorhombic | 0.29 | 0.0000 | -22.063 | 6.09 |
| I422 (No. 97) | tetragonal | 0.00 | 0.0000 | -5.742 | 5.97 |
| I422 (No. 97) | — | — | — | — | — |
| — | — | — | — | — | 6.01 |
Uses
Applications
Where I2Se16Ta4 is used.
Condensed matter physics researchSolid-state chemistry studiesInvestigation of electronic transport properties
Reference
Frequently Asked Questions
Common questions about I2Se16Ta4, answered from cross-validated data.
What is I2Se16Ta4?
This compound is a complex chalcogenide material containing tantalum, selenium, and iodine. It is primarily studied by researchers investigating low-dimensional electronic properties and potential quantum phenomena in crystalline solids.
More questions
What is I2Se16Ta4 used for?
I2Se16Ta4 is used in condensed matter physics research, solid-state chemistry studies, and investigation of electronic transport properties.
What is the band gap of I2Se16Ta4?
I2Se16Ta4 has a DFT-computed band gap of 0.29 eV across 4 reported structures.
Is I2Se16Ta4 a metal, semiconductor, or insulator?
With a band gap up to 0.29 eV it is a semiconductor.
Is I2Se16Ta4 thermodynamically stable?
Yes — I2Se16Ta4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of I2Se16Ta4?
The lowest-energy reported polymorph of I2Se16Ta4 is orthorhombic symmetry, space group F222 (No. 22).
What is the density of I2Se16Ta4?
The computed density of the ground-state structure of I2Se16Ta4 is 6.09 g/cm³.
How many polymorphs of I2Se16Ta4 are known?
4 structures of I2Se16Ta4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does I2Se16Ta4 contain?
I2Se16Ta4 contains I, Se, and Ta (3 elements).
Where does the data for I2Se16Ta4 come from?
I2Se16Ta4 data is cross-referenced from materials_project, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze I2Se16Ta4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →