ErI3
ErI3 is a stable, semiconducting erbium iodide compound frequently studied for its structural properties.
About ErI3
ErI3 is a thermodynamically stable inorganic compound consisting of erbium and iodine. As a semiconducting material, it occupies a distinct niche in halide chemistry, characterized by its presence on the convex hull, which indicates high stability under standard conditions.
Its structural versatility is highlighted by a significant number of reported configurations across various materials databases. This extensive documentation makes it a subject of interest for researchers investigating the fundamental properties of rare-earth halides and their potential utility in specialized electronic or optical applications.
Key Properties
Cross-validated computational properties for ErI3, aggregated across 5 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 ErI3. 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 ErI3, 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. |
|---|---|---|---|---|---|
| — | — | 3.19 | 0.0000 | -1.541 | — |
| P63/mmc (No. 194) | hexagonal | 2.04 | 0.0000 | -3.912 | 4.36 |
| P63/mmc (No. 194) | hexagonal | 1.77 | 0.0000 | -1.312 | — |
| — | — | 2.84 | 0.0069 | -1.534 | — |
| — | — | 2.58 | 0.0632 | -1.477 | — |
| — | — | 2.27 | 0.0671 | -1.473 | — |
| — | — | 2.31 | 0.0705 | -1.470 | — |
| — | — | 2.26 | 0.0712 | -1.469 | — |
| — | — | 2.74 | 0.0866 | -1.454 | — |
| — | — | 1.91 | 0.0891 | -1.451 | — |
| — | — | 1.78 | 0.0899 | -1.451 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.4337 | -0.878 | — |
Applications
Where ErI3 is used.
Frequently Asked Questions
Common questions about ErI3, answered from cross-validated data.
What is ErI3?
ErI3 is a stable, semiconducting erbium iodide compound frequently studied for its structural properties.
What is ErI3 used for?
What is the band gap of ErI3?
Is ErI3 a metal, semiconductor, or insulator?
Is ErI3 thermodynamically stable?
What is the crystal structure of ErI3?
What is the density of ErI3?
How many polymorphs of ErI3 are known?
What elements does ErI3 contain?
Where does the data for ErI3 come from?
How It Compares
As a standalone entry in this context, ErI3 represents a stable and well-characterized example of a rare-earth triiodide, serving as a primary reference point for understanding the structural and electronic behavior of this specific halide group.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze ErI3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →